diff options
Diffstat (limited to 'metadata/md5-cache/sci-chemistry')
79 files changed, 1159 insertions, 0 deletions
diff --git a/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.2 b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.2 new file mode 100644 index 000000000000..4e6d081f19f8 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.2 @@ -0,0 +1,16 @@ +BDEPEND=dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] test? ( >=dev-python/pandas-0.17[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) test? ( dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.3.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-13[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test unpack +DESCRIPTION=Python framework for Gromacs +EAPI=7 +HOMEPAGE=https://gromacswrapper.readthedocs.io +INHERIT=distutils-r1 vcs-snapshot +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-3 LGPL-3 +RDEPEND=dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/Becksteinlab/GromacsWrapper/archive/release-0.8.2.tar.gz -> GromacsWrapper-0.8.2.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 vcs-snapshot eab6d8533446763c2e9777d8bbd1594e +_md5_=ecd3a4f0f57b828393ceb8da136725e1 diff --git a/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.4 b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.4 new file mode 100644 index 000000000000..d89b64f9cfd0 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.4 @@ -0,0 +1,16 @@ +BDEPEND=dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] test? ( >=dev-python/pandas-0.17[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) test? ( dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.3.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-13[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test unpack +DESCRIPTION=Python framework for Gromacs +EAPI=8 +HOMEPAGE=https://gromacswrapper.readthedocs.io +INHERIT=distutils-r1 vcs-snapshot +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-3 LGPL-3 +RDEPEND=dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/Becksteinlab/GromacsWrapper/archive/release-0.8.4.tar.gz -> GromacsWrapper-0.8.4.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 vcs-snapshot eab6d8533446763c2e9777d8bbd1594e +_md5_=186a2e983e24b6f2de6e21319f4678d0 diff --git a/metadata/md5-cache/sci-chemistry/MDAnalysis-2.4.3 b/metadata/md5-cache/sci-chemistry/MDAnalysis-2.4.3 new file mode 100644 index 000000000000..303663a74e1d --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/MDAnalysis-2.4.3 @@ -0,0 +1,16 @@ +BDEPEND=>=dev-python/numpy-1.16.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=sci-biology/biopython-1.71[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/networkx-1.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/joblib-0.12[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/threadpoolctl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] test? ( >=dev-python/numpy-1.16.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=sci-biology/biopython-1.71[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/networkx-1.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/joblib-0.12[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/threadpoolctl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.3.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-13[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=A python library to analyze and manipulate molecular dynamics trajectories +EAPI=8 +HOMEPAGE=https://www.mdanalysis.org +INHERIT=distutils-r1 pypi +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~amd64-linux +LICENSE=GPL-2 +RDEPEND=>=dev-python/numpy-1.16.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=sci-biology/biopython-1.71[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/networkx-1.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/joblib-0.12[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/threadpoolctl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://files.pythonhosted.org/packages/source/M/MDAnalysis/MDAnalysis-2.4.3.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 pypi 2eecb475512bc76e5ea9192a681b9e6b +_md5_=84dc6666e8c03adb1bb3340b1d1b52f9 diff --git a/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 b/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 new file mode 100644 index 000000000000..fcb4900eea85 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 @@ -0,0 +1,16 @@ +BDEPEND=test? ( >=dev-python/pytest-7.3.1[python_targets_python3_10(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=Parameter and topology file editor and molecular mechanical simulator engine +EAPI=8 +HOMEPAGE=https://parmed.github.io/ParmEd/html/index.html +INHERIT=distutils-r1 +IUSE=test python_targets_python3_10 +KEYWORDS=~amd64 +LICENSE=LGPL-2 +RDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) +REQUIRED_USE=|| ( python_targets_python3_10 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/ParmEd/ParmEd/archive/refs/tags/3.4.3.tar.gz -> ParmEd-3.4.3.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=9c159ea6d08a10ebaa436af52e048001 diff --git a/metadata/md5-cache/sci-chemistry/aqua-3.2-r3 b/metadata/md5-cache/sci-chemistry/aqua-3.2-r3 new file mode 100644 index 000000000000..399bbdddd40f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/aqua-3.2-r3 @@ -0,0 +1,15 @@ +DEFINED_PHASES=compile install nofetch prepare setup +DEPEND=app-shells/tcsh virtual/fortran +DESCRIPTION=Program suite in this distribution calculates restraint violations +EAPI=6 +HOMEPAGE=http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html +INHERIT=fortran-2 toolchain-funcs +IUSE=doc examples +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=procheck +RDEPEND=sci-chemistry/procheck virtual/fortran +RESTRICT=fetch +SLOT=0 +SRC_URI=aqua3.2.tar.gz doc? ( aqua-3.2-nmr_manual.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea +_md5_=448c80984b2fce68c6d5bef34cf480bc diff --git a/metadata/md5-cache/sci-chemistry/autodock-4.2.6 b/metadata/md5-cache/sci-chemistry/autodock-4.2.6 new file mode 100644 index 000000000000..3b35fe7af6b3 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/autodock-4.2.6 @@ -0,0 +1,14 @@ +BDEPEND=sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=A suite of automated docking tools +EAPI=7 +HOMEPAGE=http://autodock.scripps.edu/ +INHERIT=autotools readme.gentoo-r1 +IUSE=examples openmp +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-2 +RESTRICT=test +SLOT=0 +SRC_URI=http://autodock.scripps.edu/downloads/autodock-registration/tars/dist426/autodocksuite-4.2.6-src.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 +_md5_=043b1d517858236ad58fab99602078ac diff --git a/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 b/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 new file mode 100644 index 000000000000..3a9840a93dd5 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 @@ -0,0 +1,14 @@ +DEFINED_PHASES=compile configure install prepare +DEPEND=dev-libs/boost:= +DESCRIPTION=Program for drug discovery, molecular docking and virtual screening +EAPI=7 +HOMEPAGE=http://vina.scripps.edu/ +INHERIT=flag-o-matic toolchain-funcs +IUSE=debug +KEYWORDS=amd64 ~x86 +LICENSE=Apache-2.0 +RDEPEND=dev-libs/boost:= +SLOT=0 +SRC_URI=http://vina.scripps.edu/download/autodock_vina_1_1_2.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 +_md5_=0cfd9bab31da9263a25d0d1c5be068de diff --git a/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 b/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 new file mode 100644 index 000000000000..efa90a447666 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 @@ -0,0 +1,17 @@ +BDEPEND=doc? ( app-doc/doxygen media-gfx/graphviz ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test unpack +DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.95.1[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) dev-cpp/eigen:3 test? ( dev-qt/qttest:5 ) +DESCRIPTION=Advanced molecule editor and visualizer 2 +EAPI=8 +HOMEPAGE=https://www.openchemistry.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop docs cmake xdg +IUSE=rpc test vtk doc +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD GPL-2+ +RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.95.1[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/OpenChemistry/avogadroapp/archive/1.95.1.tar.gz -> avogadro2-1.95.1.tar.gz https://github.com/OpenChemistry/avogadro-i18n/archive/3b8a86cc37e988b043d1503d2f11068389b0aca3.tar.gz -> avogadro2-1.95.1-i18n.tar.gz +_eclasses_=desktop 021728fdc1b03b36357dbc89489e0f0d docs f4e4c22139b7811a4dbdafaede74c229 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=63852b6e1a0d593b6df49dc2b1b457f0 diff --git a/metadata/md5-cache/sci-chemistry/avogadro2-1.97.0 b/metadata/md5-cache/sci-chemistry/avogadro2-1.97.0 new file mode 100644 index 000000000000..f928299585aa --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/avogadro2-1.97.0 @@ -0,0 +1,17 @@ +BDEPEND=doc? ( app-doc/doxygen media-gfx/graphviz ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test unpack +DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.97.0[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) dev-cpp/eigen:3 test? ( dev-qt/qttest:5 ) +DESCRIPTION=Advanced molecule editor and visualizer 2 +EAPI=8 +HOMEPAGE=https://www.openchemistry.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop docs cmake xdg +IUSE=rpc test vtk doc +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD GPL-2+ +RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.97.0[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/OpenChemistry/avogadroapp/archive/1.97.0.tar.gz -> avogadro2-1.97.0.tar.gz https://github.com/OpenChemistry/avogadro-i18n/archive/13c4286102373658cea48a33b86536ab5793da66.tar.gz -> avogadro2-1.97.0-i18n.tar.gz +_eclasses_=desktop 021728fdc1b03b36357dbc89489e0f0d docs f4e4c22139b7811a4dbdafaede74c229 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=4d16d471e4fb5d4f76219007401eda51 diff --git a/metadata/md5-cache/sci-chemistry/bodr-10 b/metadata/md5-cache/sci-chemistry/bodr-10 new file mode 100644 index 000000000000..e85234d6f329 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/bodr-10 @@ -0,0 +1,10 @@ +BDEPEND=dev-libs/libxslt +DEFINED_PHASES=prepare +DESCRIPTION=The Blue Obelisk Data Repository listing element and isotope properties +EAPI=8 +HOMEPAGE=https://sourceforge.net/projects/bodr +KEYWORDS=~amd64 ~x86 ~ppc-macos +LICENSE=MIT +SLOT=0 +SRC_URI=mirror://sourceforge/bodr/bodr-10.tar.bz2 +_md5_=72aeca0b2860da228747d556de72c21e diff --git a/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 b/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 new file mode 100644 index 000000000000..ac8a6dda2247 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 @@ -0,0 +1,11 @@ +DEFINED_PHASES=install +DESCRIPTION=Analysis of NMR spectra and Computer Aided Resonance Assignment +EAPI=7 +HOMEPAGE=http://www.nmr.ch +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=CARA +RDEPEND=!prefix? ( >=media-libs/fontconfig-2.10.92[abi_x86_32(-)] >=media-libs/freetype-2.5.0.1[abi_x86_32(-)] >=x11-libs/libICE-1.0.8-r1[abi_x86_32(-)] >=x11-libs/libSM-1.2.1-r1[abi_x86_32(-)] >=x11-libs/libX11-1.6.2[abi_x86_32(-)] >=x11-libs/libXcursor-1.1.14[abi_x86_32(-)] >=x11-libs/libXext-1.3.2[abi_x86_32(-)] >=x11-libs/libXi-1.7.2[abi_x86_32(-)] >=x11-libs/libXrandr-1.4.2[abi_x86_32(-)] >=x11-libs/libXrender-0.9.8[abi_x86_32(-)] ) sys-libs/glibc sys-libs/libstdc++-v3:5 +RESTRICT=bindist mirror +SLOT=0 +SRC_URI=http://www.cara.nmr-software.org/downloads/cara_1.8.4_linux.gz https://dev.gentoo.org/~jlec/distfiles//Start1.2.cara.xz +_md5_=4414b82ca7e9acac088e2d2a3ff904b5 diff --git a/metadata/md5-cache/sci-chemistry/chemex-2022.3.4 b/metadata/md5-cache/sci-chemistry/chemex-2022.3.4 new file mode 100644 index 000000000000..e5cd26f1702f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemex-2022.3.4 @@ -0,0 +1,17 @@ +BDEPEND=test? ( python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_10(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_10(-)] >=dev-python/numpy-1.24.2[python_targets_python3_10(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_10(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_10(-)] >=dev-python/rich-13.3.4[python_targets_python3_10(-)] >=dev-python/scipy-1.10.1[python_targets_python3_10(-)] >=dev-python/tomli-2.0.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/asteval-0.9.25[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_11(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_11(-)] >=dev-python/numpy-1.24.2[python_targets_python3_11(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_11(-)] >=dev-python/rich-13.3.4[python_targets_python3_11(-)] >=dev-python/scipy-1.10.1[python_targets_python3_11(-)] >=dev-python/tomli-2.0.1[python_targets_python3_11(-)] ) python_single_target_python3_10? ( >=dev-python/pytest-7.3.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/pytest-7.3.1[python_targets_python3_11(-)] ) ) python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_10? ( >=dev-python/gpep517-13[python_targets_python3_10(-)] >=dev-python/poetry-core-1.6.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/gpep517-13[python_targets_python3_11(-)] >=dev-python/poetry-core-1.6.1[python_targets_python3_11(-)] ) +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_10(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_10(-)] >=dev-python/numpy-1.24.2[python_targets_python3_10(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_10(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_10(-)] >=dev-python/rich-13.3.4[python_targets_python3_10(-)] >=dev-python/scipy-1.10.1[python_targets_python3_10(-)] >=dev-python/tomli-2.0.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/asteval-0.9.25[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_11(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_11(-)] >=dev-python/numpy-1.24.2[python_targets_python3_11(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_11(-)] >=dev-python/rich-13.3.4[python_targets_python3_11(-)] >=dev-python/scipy-1.10.1[python_targets_python3_11(-)] >=dev-python/tomli-2.0.1[python_targets_python3_11(-)] ) +DESCRIPTION=Program to fit chemical exchange induced shift and relaxation data +EAPI=8 +HOMEPAGE=https://github.com/gbouvignies/chemex +INHERIT=distutils-r1 +IUSE=test test python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 +LICENSE=BSD +RDEPEND=python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_10(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_10(-)] >=dev-python/numpy-1.24.2[python_targets_python3_10(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_10(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_10(-)] >=dev-python/rich-13.3.4[python_targets_python3_10(-)] >=dev-python/scipy-1.10.1[python_targets_python3_10(-)] >=dev-python/tomli-2.0.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/asteval-0.9.25[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_11(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_11(-)] >=dev-python/numpy-1.24.2[python_targets_python3_11(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_11(-)] >=dev-python/rich-13.3.4[python_targets_python3_11(-)] >=dev-python/scipy-1.10.1[python_targets_python3_11(-)] >=dev-python/tomli-2.0.1[python_targets_python3_11(-)] ) python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://github.com/gbouvignies/ChemEx/archive/refs/tags/v2022.3.4.tar.gz -> chemex-2022.3.4.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=dd228c801562e08a6fc5db8d56c90be2 diff --git a/metadata/md5-cache/sci-chemistry/chemex-2022.3.5 b/metadata/md5-cache/sci-chemistry/chemex-2022.3.5 new file mode 100644 index 000000000000..0adbdef0715c --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemex-2022.3.5 @@ -0,0 +1,17 @@ +BDEPEND=test? ( python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_10(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_10(-)] >=dev-python/numpy-1.24.3[python_targets_python3_10(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_10(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_10(-)] >=dev-python/rich-13.3.4[python_targets_python3_10(-)] >=dev-python/scipy-1.10.1[python_targets_python3_10(-)] >=dev-python/tomli-2.0.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/asteval-0.9.25[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_11(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_11(-)] >=dev-python/numpy-1.24.3[python_targets_python3_11(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_11(-)] >=dev-python/rich-13.3.4[python_targets_python3_11(-)] >=dev-python/scipy-1.10.1[python_targets_python3_11(-)] >=dev-python/tomli-2.0.1[python_targets_python3_11(-)] ) python_single_target_python3_10? ( >=dev-python/pytest-7.3.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/pytest-7.3.1[python_targets_python3_11(-)] ) ) python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_10? ( >=dev-python/gpep517-13[python_targets_python3_10(-)] >=dev-python/poetry-core-1.6.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/gpep517-13[python_targets_python3_11(-)] >=dev-python/poetry-core-1.6.1[python_targets_python3_11(-)] ) +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_10(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_10(-)] >=dev-python/numpy-1.24.3[python_targets_python3_10(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_10(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_10(-)] >=dev-python/rich-13.3.4[python_targets_python3_10(-)] >=dev-python/scipy-1.10.1[python_targets_python3_10(-)] >=dev-python/tomli-2.0.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/asteval-0.9.25[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_11(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_11(-)] >=dev-python/numpy-1.24.3[python_targets_python3_11(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_11(-)] >=dev-python/rich-13.3.4[python_targets_python3_11(-)] >=dev-python/scipy-1.10.1[python_targets_python3_11(-)] >=dev-python/tomli-2.0.1[python_targets_python3_11(-)] ) +DESCRIPTION=Program to fit chemical exchange induced shift and relaxation data +EAPI=8 +HOMEPAGE=https://github.com/gbouvignies/chemex +INHERIT=distutils-r1 +IUSE=test test python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 +LICENSE=BSD +RDEPEND=python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_10(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_10(-)] >=dev-python/numpy-1.24.3[python_targets_python3_10(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_10(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_10(-)] >=dev-python/rich-13.3.4[python_targets_python3_10(-)] >=dev-python/scipy-1.10.1[python_targets_python3_10(-)] >=dev-python/tomli-2.0.1[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/asteval-0.9.25[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.0[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.0[python_targets_python3_11(-)] >=dev-python/matplotlib-3.7.1[python_targets_python3_11(-)] >=dev-python/numpy-1.24.3[python_targets_python3_11(-)] >=dev-python/pydantic-1.10.7[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.0.0[python_targets_python3_11(-)] >=dev-python/rich-13.3.4[python_targets_python3_11(-)] >=dev-python/scipy-1.10.1[python_targets_python3_11(-)] >=dev-python/tomli-2.0.1[python_targets_python3_11(-)] ) python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://github.com/gbouvignies/ChemEx/archive/refs/tags/v2022.3.5.tar.gz -> chemex-2022.3.5.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=dbb860f5a52f998720d27b1ad83813ad diff --git a/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r4 b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r4 new file mode 100644 index 000000000000..b1b442cfca6b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r4 @@ -0,0 +1,14 @@ +BDEPEND=dev-util/intltool dev-util/desktop-file-utils dev-libs/libxslt || ( gnome-base/librsvg media-gfx/imagemagick[xml,png,svg] ) media-gfx/imagemagick[png] virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure postinst postrm preinst prepare +DEPEND=x11-misc/shared-mime-info dev-util/desktop-file-utils x11-misc/shared-mime-info +DESCRIPTION=A collection of data files to add support for chemical MIME types +EAPI=7 +HOMEPAGE=https://github.com/dleidert/chemical-mime +INHERIT=autotools xdg +KEYWORDS=amd64 arm arm64 x86 +LICENSE=LGPL-2.1 +RDEPEND=x11-misc/shared-mime-info +SLOT=0 +SRC_URI=mirror://sourceforge/chemical-mime/chemical-mime-data-0.1.94.tar.bz2 +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=ef20453c790cdce1b95bf2825929168e diff --git a/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.95_pre20171122 b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.95_pre20171122 new file mode 100644 index 000000000000..08170746b14f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.95_pre20171122 @@ -0,0 +1,15 @@ +BDEPEND=dev-util/intltool dev-util/desktop-file-utils dev-libs/libxslt virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure postinst postrm preinst prepare +DEPEND=x11-misc/shared-mime-info +DESCRIPTION=A collection of data files to add support for chemical MIME types +EAPI=8 +HOMEPAGE=https://github.com/dleidert/chemical-mime +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=autotools xdg +KEYWORDS=amd64 arm arm64 x86 +LICENSE=LGPL-2.1 +RDEPEND=x11-misc/shared-mime-info +SLOT=0 +SRC_URI=https://github.com/dleidert/chemical-mime/archive/4fd66e3b3b7d922555d1e25587908b036805c45b.tar.gz -> chemical-mime-data-0.1.95_pre20171122.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=9ce375c7d4ec0b92d83b9e566a5c9505 diff --git a/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 new file mode 100644 index 000000000000..c5591dca0f7b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 @@ -0,0 +1,15 @@ +BDEPEND=virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure install prepare +DEPEND=dev-libs/glib:2 media-gfx/transfig x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf ) +DESCRIPTION=A GTK program for drawing organic molecules +EAPI=7 +HOMEPAGE=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/ +INHERIT=autotools desktop +IUSE=emf gnome nls +KEYWORDS=~amd64 ~ppc ~x86 +LICENSE=GPL-2 +RDEPEND=dev-libs/glib:2 media-gfx/transfig x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf ) +SLOT=0 +SRC_URI=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool-1.6.14.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde desktop 021728fdc1b03b36357dbc89489e0f0d +_md5_=ec2a33e3b596e37ff37f7d67c3756378 diff --git a/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 b/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 new file mode 100644 index 000000000000..48ab2a32b274 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 @@ -0,0 +1,11 @@ +DEFINED_PHASES=install prepare +DEPEND=>=sci-chemistry/cluster-1.3.081231-r1 sci-chemistry/probe +DESCRIPTION=Build lists of van der Waals clashes from an input PDB file +EAPI=7 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +RDEPEND=>=sci-chemistry/cluster-1.3.081231-r1 sci-chemistry/probe +SLOT=0 +SRC_URI=mirror://gentoo/molprobity-3.17.tgz +_md5_=12a0a8dc9245bcd63ced6a0abcc2e286 diff --git a/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 new file mode 100644 index 000000000000..f90b626c5177 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 @@ -0,0 +1,11 @@ +DEFINED_PHASES=configure install +DESCRIPTION=Build lists of collections of interacting items +EAPI=8 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/cluster/cluster.1.3.081231.src.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=764c8f8a4af6dd888eea6b7aeb2ebaa0 diff --git a/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 b/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 new file mode 100644 index 000000000000..8970de84e059 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 @@ -0,0 +1,13 @@ +DEFINED_PHASES=configure install +DEPEND=dev-libs/boost:=[bzip2,zlib] +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=Boost-1.0 +RDEPEND=dev-libs/boost:=[bzip2,zlib] +SLOT=0 +SRC_URI=ftp://ftp.cmbi.ru.nl/pub/molbio/software/dssp-2/dssp-2.2.1.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=59e4c5020f62cd80c28ba1ca822f59ec diff --git a/metadata/md5-cache/sci-chemistry/dssp-3.0.11 b/metadata/md5-cache/sci-chemistry/dssp-3.0.11 new file mode 100644 index 000000000000..bc73a5aba77d --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-3.0.11 @@ -0,0 +1,15 @@ +BDEPEND=sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=install prepare +DEPEND=dev-lang/perl:= dev-libs/boost:=[bzip2,zlib] +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/cmbi/hssp +INHERIT=autotools +KEYWORDS=amd64 ~arm ~arm64 ~x86 ~amd64-linux ~x86-linux +LICENSE=Boost-1.0 +RDEPEND=dev-lang/perl:= dev-libs/boost:=[bzip2,zlib] +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/cmbi/hssp/archive/refs/tags/3.0.11.tar.gz -> dssp-3.0.11.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde +_md5_=b8fa01bcfdc6923a04bf6e867113abfd diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.3.1 b/metadata/md5-cache/sci-chemistry/dssp-4.3.1 new file mode 100644 index 000000000000..6c9c53147229 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-4.3.1 @@ -0,0 +1,13 @@ +BDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-5.1.0 >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp +INHERIT=cmake +KEYWORDS=~amd64 ~x86 +LICENSE=BSD-2 +RDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-5.1.0 +SLOT=0 +SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/v4.3.1.tar.gz -> dssp-4.3.1.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 +_md5_=20e3c936771622d32f440399727f136c diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.4.1 b/metadata/md5-cache/sci-chemistry/dssp-4.4.1 new file mode 100644 index 000000000000..7abb5685556f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-4.4.1 @@ -0,0 +1,13 @@ +BDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-5.1.0 >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp +INHERIT=cmake +KEYWORDS=~amd64 ~x86 +LICENSE=BSD-2 +RDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-5.1.0 +SLOT=0 +SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/v4.4.1.tar.gz -> dssp-4.4.1.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 +_md5_=013118d1b74efdd7338221c53cb9cfd2 diff --git a/metadata/md5-cache/sci-chemistry/easychem-0.6-r1 b/metadata/md5-cache/sci-chemistry/easychem-0.6-r1 new file mode 100644 index 000000000000..379f75858c26 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/easychem-0.6-r1 @@ -0,0 +1,14 @@ +BDEPEND=dev-lang/perl virtual/pkgconfig +DEFINED_PHASES=compile install prepare +DEPEND=app-text/ghostscript-gpl media-gfx/pstoedit x11-libs/gtk+:2 +DESCRIPTION=Chemical structure drawing program - focused on presentation +EAPI=8 +HOMEPAGE=http://easychem.sourceforge.net/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-2 +RDEPEND=app-text/ghostscript-gpl media-gfx/pstoedit x11-libs/gtk+:2 +SLOT=0 +SRC_URI=mirror://sourceforge/easychem/easychem-0.6.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=f29be9f3b2f9fb3068df6879d2e9a4e5 diff --git a/metadata/md5-cache/sci-chemistry/elem-1.0.3-r2 b/metadata/md5-cache/sci-chemistry/elem-1.0.3-r2 new file mode 100644 index 000000000000..da51d9a4db3e --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/elem-1.0.3-r2 @@ -0,0 +1,13 @@ +DEFINED_PHASES=compile configure install +DEPEND=x11-libs/xforms +DESCRIPTION=periodic table of the elements +EAPI=6 +HOMEPAGE=http://elem.sourceforge.net/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 sparc ~x86 +LICENSE=GPL-2 +RDEPEND=x11-libs/xforms +SLOT=0 +SRC_URI=mirror://sourceforge/elem/elem-src-1.0.3-Linux.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=315c260d058767143b8487a436857419 diff --git a/metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r1 b/metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r1 new file mode 100644 index 000000000000..a81501d0688a --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r1 @@ -0,0 +1,15 @@ +BDEPEND=dev-util/intltool sys-devel/gettext virtual/pkgconfig doc? ( app-doc/doxygen ) sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure install postinst postrm preinst prepare +DEPEND=dev-cpp/gtkmm:2.4 dev-cpp/glibmm:2 dev-util/desktop-file-utils x11-misc/shared-mime-info +DESCRIPTION=Periodic table viewer with detailed information on the chemical elements +EAPI=7 +HOMEPAGE=https://github.com/ginggs/gelemental/ +INHERIT=autotools flag-o-matic xdg +IUSE=doc +KEYWORDS=amd64 ~x86 +LICENSE=GPL-3 MIT +RDEPEND=dev-cpp/gtkmm:2.4 dev-cpp/glibmm:2 +SLOT=0 +SRC_URI=https://github.com/ginggs/gelemental/archive/v2.0.0.tar.gz -> gelemental-2.0.0.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde flag-o-matic ad475baa777c9978fa035216c8264a10 xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=48d951b4ec5cacae79105ead9aa3534e diff --git a/metadata/md5-cache/sci-chemistry/gelemental-2.0.2 b/metadata/md5-cache/sci-chemistry/gelemental-2.0.2 new file mode 100644 index 000000000000..4bc54021f278 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gelemental-2.0.2 @@ -0,0 +1,16 @@ +BDEPEND=dev-util/intltool sys-devel/gettext virtual/pkgconfig doc? ( app-doc/doxygen ) sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure install postinst postrm preinst prepare +DEPEND=dev-cpp/gtkmm:2.4 dev-cpp/glibmm:2 +DESCRIPTION=Periodic table viewer with detailed information on the chemical elements +EAPI=8 +HOMEPAGE=https://github.com/ginggs/gelemental/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=autotools flag-o-matic xdg +IUSE=doc +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-3 MIT +RDEPEND=dev-cpp/gtkmm:2.4 dev-cpp/glibmm:2 +SLOT=0 +SRC_URI=https://github.com/ginggs/gelemental/archive/v2.0.2.tar.gz -> gelemental-2.0.2.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde flag-o-matic ad475baa777c9978fa035216c8264a10 xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=d716e6fa011baea7682e0bedf1373698 diff --git a/metadata/md5-cache/sci-chemistry/gnome-chemistry-utils-0.14.17_p6-r2 b/metadata/md5-cache/sci-chemistry/gnome-chemistry-utils-0.14.17_p6-r2 new file mode 100644 index 000000000000..801799ea04e8 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gnome-chemistry-utils-0.14.17_p6-r2 @@ -0,0 +1,16 @@ +BDEPEND=app-doc/doxygen app-text/yelp-tools virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure install postinst postrm preinst prepare +DEPEND=>=dev-libs/glib-2.36.0:2 >=dev-libs/libxml2-2.4.16:2 >=gnome-extra/libgsf-1.14.9 >=sci-chemistry/bodr-5 >=sci-chemistry/chemical-mime-data-0.1.94 >=sci-chemistry/openbabel-2.3.0:0= >=x11-libs/cairo-1.6.0 >=x11-libs/gdk-pixbuf-2.22.0 >=x11-libs/goffice-0.10.12 x11-libs/gtk+:3[X] >=x11-libs/libX11-1.0.0 virtual/glu gnumeric? ( >=app-office/gnumeric-1.12.42:= ) +DESCRIPTION=Programs and library containing GTK widgets and C++ classes related to chemistry +EAPI=8 +HOMEPAGE=http://gchemutils.nongnu.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=autotools flag-o-matic xdg +IUSE=gnumeric +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-3 +RDEPEND=>=dev-libs/glib-2.36.0:2 >=dev-libs/libxml2-2.4.16:2 >=gnome-extra/libgsf-1.14.9 >=sci-chemistry/bodr-5 >=sci-chemistry/chemical-mime-data-0.1.94 >=sci-chemistry/openbabel-2.3.0:0= >=x11-libs/cairo-1.6.0 >=x11-libs/gdk-pixbuf-2.22.0 >=x11-libs/goffice-0.10.12 x11-libs/gtk+:3[X] >=x11-libs/libX11-1.0.0 virtual/glu gnumeric? 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( https://ftp.gromacs.org/regressiontests/regressiontests-2021.7.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 +_md5_=20fb1fb6826100ef76f561171610f5aa diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2022.5-r1 b/metadata/md5-cache/sci-chemistry/gromacs-2022.5-r1 new file mode 100644 index 000000000000..5fb1c6405bdb --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2022.5-r1 @@ -0,0 +1,16 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-doc/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) <sci-chemistry/dssp-4 +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0/2022.5 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2022.5.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2022.5.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2022.5.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 +_md5_=9b89cd13d693a24c35ab21d8550f657e diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2022.6 b/metadata/md5-cache/sci-chemistry/gromacs-2022.6 new file mode 100644 index 000000000000..12641cf8a24a --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2022.6 @@ -0,0 +1,16 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-doc/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? 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( https://ftp.gromacs.org/regressiontests/regressiontests-2022.6.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 +_md5_=9b89cd13d693a24c35ab21d8550f657e diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2022.9999 b/metadata/md5-cache/sci-chemistry/gromacs-2022.9999 new file mode 100644 index 000000000000..9f06ab27d7aa --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2022.9999 @@ -0,0 +1,15 @@ +BDEPEND=blas? 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( dev-python/sphinx[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3 +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +PROPERTIES=live +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) <sci-chemistry/dssp-4 +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? 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( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0/2023.1 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2023.1.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2023.1.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2023.1.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 +_md5_=9e2b7831a5ea678eef3b09609c78ce39 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2023.2 b/metadata/md5-cache/sci-chemistry/gromacs-2023.2 new file mode 100644 index 000000000000..52f979861b32 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2023.2 @@ -0,0 +1,16 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-doc/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0/2023.2 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2023.2.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2023.2.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2023.2.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 +_md5_=9e2b7831a5ea678eef3b09609c78ce39 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2023.9999 b/metadata/md5-cache/sci-chemistry/gromacs-2023.9999 new file mode 100644 index 000000000000..19574a9f3fe1 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2023.9999 @@ -0,0 +1,15 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-doc/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3 +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +PROPERTIES=live +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0/2023.9999 +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 git-r3 2358a7b20091609e24bd3a83b3ac5991 +_md5_=9e2b7831a5ea678eef3b09609c78ce39 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-9999 b/metadata/md5-cache/sci-chemistry/gromacs-9999 new file mode 100644 index 000000000000..ceda8f0824a1 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-9999 @@ -0,0 +1,15 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-doc/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3 +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +PROPERTIES=live +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0/9999 +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 cuda 13d76baf0dc95e560610c6b7dfa79db4 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 readme.gentoo-r1 204091a2cde6179cd9d3db26d09412d3 git-r3 2358a7b20091609e24bd3a83b3ac5991 +_md5_=9e2b7831a5ea678eef3b09609c78ce39 diff --git a/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 b/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 new file mode 100644 index 000000000000..612df3ef04ae --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 @@ -0,0 +1,14 @@ +BDEPEND=app-arch/sharutils +DEFINED_PHASES=compile install unpack +DEPEND=sci-libs/libpdb++ +DESCRIPTION=An open source implementation of sci-chemistry/dssp +EAPI=7 +HOMEPAGE=http://www.cgl.ucsf.edu/Overview/software.html +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=sci-libs/libpdb++ +SLOT=0 +SRC_URI=mirror://gentoo/ksdssp-040728.shar +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=d9484bfa46cce35d2317ffe1b0a890a9 diff --git a/metadata/md5-cache/sci-chemistry/mdtraj-1.9.7 b/metadata/md5-cache/sci-chemistry/mdtraj-1.9.7 new file mode 100644 index 000000000000..ab591029e207 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/mdtraj-1.9.7 @@ -0,0 +1,17 @@ +BDEPEND=<dev-python/cython-3[python_targets_python3_10(-)?,python_targets_python3_11(-)?] test? ( dev-python/astunparse[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/astor[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pandas[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pytables[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pyparsing[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/networkx[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/scipy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.3.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test +DEPEND=dev-python/astunparse[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/astor[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pandas[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pytables[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pyparsing[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/networkx[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/scipy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] test? ( dev-python/ipykernel[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/jupyter-client[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/nbformat[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/scikit-learn[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) +DESCRIPTION=Read, write and analyze MD trajectories with only a few lines of Python code +EAPI=8 +HOMEPAGE=https://mdtraj.org +INHERIT=distutils-r1 pypi +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=LGPL-2.1+ +RDEPEND=dev-python/astunparse[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/astor[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pandas[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pytables[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pyparsing[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/networkx[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/scipy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://files.pythonhosted.org/packages/source/m/mdtraj/mdtraj-1.9.7.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 pypi 2eecb475512bc76e5ea9192a681b9e6b +_md5_=e00a404f4ee755bf490c788c4fd46c1e diff --git a/metadata/md5-cache/sci-chemistry/modeller-9.25 b/metadata/md5-cache/sci-chemistry/modeller-9.25 new file mode 100644 index 000000000000..06072af19833 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/modeller-9.25 @@ -0,0 +1,17 @@ +BDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) +DEFINED_PHASES=compile config configure install postinst postrm prepare setup test +DEPEND=>=dev-lang/swig-1.3 +DESCRIPTION=Homology or comparative modeling of protein three-dimensional structures +EAPI=7 +HOMEPAGE=https://salilab.org/modeller/ +INHERIT=distutils-r1 +IUSE=doc examples python_targets_python3_10 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=modeller +RDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) +REQUIRED_USE=|| ( python_targets_python3_10 ) +RESTRICT=mirror +SLOT=0 +SRC_URI=https://salilab.org/modeller/9.25/modeller-9.25.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=1c68117b2425090a258fc04144469ec6 diff --git a/metadata/md5-cache/sci-chemistry/molden-6.9-r1 b/metadata/md5-cache/sci-chemistry/molden-6.9-r1 new file mode 100644 index 000000000000..d91879445961 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molden-6.9-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/fortran +DEFINED_PHASES=compile install prepare setup +DEPEND=x11-libs/libXmu opengl? ( media-libs/freeglut virtual/opengl virtual/glu ) virtual/fortran +DESCRIPTION=Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac +EAPI=8 +HOMEPAGE=https://www.theochem.ru.nl/molden/ +INHERIT=desktop fortran-2 flag-o-matic toolchain-funcs +IUSE=opengl +KEYWORDS=amd64 ~x86 +LICENSE=MOLDEN +RDEPEND=x11-libs/libXmu opengl? ( media-libs/freeglut virtual/opengl virtual/glu ) sci-chemistry/surf virtual/fortran +SLOT=0 +SRC_URI=ftp://ftp.science.ru.nl/pub/Molden/molden6.9.tar.gz +_eclasses_=desktop 021728fdc1b03b36357dbc89489e0f0d toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea flag-o-matic ad475baa777c9978fa035216c8264a10 +_md5_=9aa6ccc7bbccdef90f61709317e200a8 diff --git a/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 b/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 new file mode 100644 index 000000000000..c58082e3cd44 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 @@ -0,0 +1,13 @@ +BDEPEND=doc? ( virtual/latex-base ) +DEFINED_PHASES=compile configure install prepare +DESCRIPTION=Molecular dynamics simulations platform +EAPI=7 +HOMEPAGE=http://www.ccp5.ac.uk/moldy/moldy.html +INHERIT=toolchain-funcs +IUSE=doc +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux ~ppc-macos +LICENSE=GPL-2 +SLOT=0 +SRC_URI=ftp://ftp.earth.ox.ac.uk/pub/keith/moldy-2.16e.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=e9e40f56e24c1ccce0db04513b4fee54 diff --git a/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 b/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 new file mode 100644 index 000000000000..6760e6612c7c --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 @@ -0,0 +1,17 @@ +BDEPEND=doc? ( app-doc/doxygen ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 test? ( x11-base/xorg-server[xvfb] x11-apps/xhost ) +DEFINED_PHASES=compile configure install prepare test +DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtwidgets:5 zeromq? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) net-libs/cppzmq:0= ) +DESCRIPTION=Abstract, manage and coordinate execution of tasks +EAPI=7 +HOMEPAGE=https://www.openchemistry.org/projects/molequeue/ +INHERIT=cmake python-r1 virtualx +IUSE=+client doc server test +zeromq python_targets_python3_10 python_targets_python3_11 test +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtwidgets:5 zeromq? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) net-libs/cppzmq:0= ) +REQUIRED_USE=server? ( client ) test? ( server ) zeromq? ( || ( python_targets_python3_10 python_targets_python3_11 ) ) +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/OpenChemistry/molequeue/archive/0.9.0.tar.gz -> molequeue-0.9.0.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 virtualx 817571665ee28575da44ee08135089e5 +_md5_=2acaaa36499f3c8d72f2f8be2a487a89 diff --git a/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r8 b/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r8 new file mode 100644 index 000000000000..d8c345a594e9 --- 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ftp://ftp.mol.biol.ethz.ch/software/MOLMOL/unix-gzip/molmol-2k.2.0-doc.tar.gz https://dev.gentoo.org/~soap/distfiles/molmol-patches.tbz2 https://dev.gentoo.org/~pacho/molmol/molmol_256.png +_eclasses_=desktop 021728fdc1b03b36357dbc89489e0f0d toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=fc57f883c4cfaa312919dc79d49c13b5 diff --git a/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 b/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 new file mode 100644 index 000000000000..ba29bb11bffb --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 @@ -0,0 +1,15 @@ +BDEPEND=dev-qt/linguist-tools:5 >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test +DEPEND=>=sci-chemistry/openbabel-3:= dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5 +DESCRIPTION=A drawing tool for 2D molecular structures +EAPI=8 +HOMEPAGE=http://molsketch.sourceforge.net/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=cmake xdg +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-2 +RDEPEND=>=sci-chemistry/openbabel-3:= dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5 +SLOT=0 +SRC_URI=mirror://sourceforge/project/molsketch/Molsketch/Molsketch-0.7.2-src.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=bfb3b4e082b1e506b991cf3510a50f16 diff --git a/metadata/md5-cache/sci-chemistry/mopac7-1.15-r1 b/metadata/md5-cache/sci-chemistry/mopac7-1.15-r1 new file mode 100644 index 000000000000..fae72cfa980b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/mopac7-1.15-r1 @@ -0,0 +1,15 @@ +BDEPEND=sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup +DEPEND=dev-libs/libf2c virtual/fortran +DESCRIPTION=Autotooled, updated version of a powerful, fast semi-empirical package +EAPI=8 +HOMEPAGE=https://sourceforge.net/projects/mopac7/ +INHERIT=autotools fortran-2 flag-o-matic toolchain-funcs +IUSE=gmxmopac7 +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux +LICENSE=public-domain +RDEPEND=dev-libs/libf2c virtual/fortran +SLOT=0 +SRC_URI=http://www.bioinformatics.org/ghemical/download/current/mopac7-1.15.tar.gz http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/dcart.f http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/gmxmop.f +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea flag-o-matic ad475baa777c9978fa035216c8264a10 +_md5_=9c2c3b3180ffe6cee9380ecbf8b8f29d diff --git a/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4 b/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4 new file mode 100644 index 000000000000..095e8e241690 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4 @@ -0,0 +1,15 @@ +BDEPEND=dev-lang/perl sys-devel/flex virtual/pkgconfig doc? ( app-doc/doxygen media-gfx/graphviz ) sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure install postinst prepare test +DEPEND=virtual/blas virtual/lapack mpi? ( virtual/mpi[cxx] ) tk? ( dev-lang/tk:0 ) +DESCRIPTION=The Massively Parallel Quantum Chemistry Program +EAPI=8 +HOMEPAGE=http://www.mpqc.org/ +INHERIT=autotools toolchain-funcs +IUSE=doc mpi threads tk +KEYWORDS=~amd64 ~ppc ~ppc64 ~x86 +LICENSE=GPL-2 +RDEPEND=virtual/blas virtual/lapack mpi? ( virtual/mpi[cxx] ) tk? ( dev-lang/tk:0 ) +SLOT=0 +SRC_URI=mirror://sourceforge/mpqc/mpqc-2.3.1.tar.bz2 +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde +_md5_=eba936ba87f329464c8bcdaca1a0c1bf diff --git a/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 b/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 new file mode 100644 index 000000000000..3d428b1cf33c --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 @@ -0,0 +1,10 @@ +DEFINED_PHASES=install nofetch +DESCRIPTION=MSMS very efficiently computes triangulations of Solvent Excluded Surfaces +EAPI=7 +HOMEPAGE=http://mgl.scripps.edu/people/sanner/html/msms_home.html +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=MSMS +RESTRICT=fetch +SLOT=0 +SRC_URI=amd64? ( msms_i86_64Linux2_2.6.1.tar.gz ) x86? ( msms_i86Linux2_2.6.1.tar.gz ) +_md5_=935332859dd18e14fdeb66f971d4454e diff --git a/metadata/md5-cache/sci-chemistry/mustang-3.2.2 b/metadata/md5-cache/sci-chemistry/mustang-3.2.2 new file mode 100644 index 000000000000..99d7542d4fa4 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/mustang-3.2.2 @@ -0,0 +1,11 @@ +DEFINED_PHASES=compile install postinst prepare test +DESCRIPTION=MUltiple STructural AligNment AlGorithm +EAPI=8 +HOMEPAGE=http://www.csse.monash.edu.au/~karun/Site/mustang.html +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +SLOT=0 +SRC_URI=http://www.csse.monash.edu.au/~karun/mustang/mustang_v3.2.2.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=72b39ceaad63740f4488fd6f1fd3691e diff --git a/metadata/md5-cache/sci-chemistry/namd-2.10 b/metadata/md5-cache/sci-chemistry/namd-2.10 new file mode 100644 index 000000000000..9c6ae8d1d956 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/namd-2.10 @@ -0,0 +1,14 @@ +DEFINED_PHASES=compile configure install nofetch postinst prepare +DEPEND=>=sys-cluster/charm-6.5.1-r2 sci-libs/fftw:3.0 dev-lang/tcl:0= virtual/pkgconfig app-shells/tcsh +DESCRIPTION=A powerful and highly parallelized molecular dynamics code +EAPI=6 +HOMEPAGE=http://www.ks.uiuc.edu/Research/namd/ +INHERIT=multilib toolchain-funcs flag-o-matic +KEYWORDS=~amd64 +LICENSE=namd +RDEPEND=>=sys-cluster/charm-6.5.1-r2 sci-libs/fftw:3.0 dev-lang/tcl:0= +RESTRICT=fetch +SLOT=0 +SRC_URI=NAMD_2.10_Source.tar.gz +_eclasses_=multilib c19072c3cd7ac5cb21de013f7e9832e0 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b desktop 021728fdc1b03b36357dbc89489e0f0d edos2unix 33e347e171066657f91f8b0c72ec8773 estack c61c368a76fdf3a82fdf8dbaebea3804 epatch 2b02655f061dfa25067b543539110259 eqawarn c9847c43b3253a276ae2eabddedab3d7 ltprune 97143780d341cc8d8f1d4c6187a36d29 preserve-libs 21162ec96c87041004a75348d97342dd strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 vcs-clean d271b7bc7e6a009758d7d4ef749174e3 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 8f942ebdcf04334697649d4a0bf65a32 flag-o-matic ad475baa777c9978fa035216c8264a10 +_md5_=9ececc89d028148efb247f92866214f8 diff --git a/metadata/md5-cache/sci-chemistry/nmrglue-0.9 b/metadata/md5-cache/sci-chemistry/nmrglue-0.9 new file mode 100644 index 000000000000..11581838f186 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/nmrglue-0.9 @@ -0,0 +1,17 @@ +BDEPEND=test? ( app-shells/tcsh ) test? ( dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/scipy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/nose-1.3.7_p20221026[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) doc? ( || ( ( dev-lang/python:3.11 >=dev-python/sphinx-5.3.0[python_targets_python3_11(-)] dev-python/sphinx-rtd-theme[python_targets_python3_11(-)] dev-python/numpydoc[python_targets_python3_11(-)] ) ( dev-lang/python:3.10 >=dev-python/sphinx-5.3.0[python_targets_python3_10(-)] dev-python/sphinx-rtd-theme[python_targets_python3_10(-)] dev-python/numpydoc[python_targets_python3_10(-)] ) ) ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-13[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test +DEPEND=dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/scipy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DESCRIPTION=A module for working with NMR data in Python +EAPI=8 +HOMEPAGE=https://www.nmrglue.com/ +INHERIT=distutils-r1 +IUSE=test doc python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/scipy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://github.com/jjhelmus/nmrglue/archive/v0.9.tar.gz -> nmrglue-0.9.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=35402f3cad87acaf5206a404dff8d4ae diff --git a/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225 b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225 new file mode 100644 index 000000000000..e026d664340f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225 @@ -0,0 +1,17 @@ +BDEPEND=dev-lang/perl doc? ( app-doc/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm prepare pretend setup test +DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl ) +DESCRIPTION=Interconverts file formats used in molecular modeling +EAPI=8 +HOMEPAGE=https://openbabel.org/ +INHERIT=cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils +IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11 +KEYWORDS=amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~ppc-macos +LICENSE=GPL-2 +RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl ) +REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 ) ) test? ( inchi json !minimal wxwidgets ) +RESTRICT=!test? ( test ) +SLOT=0/7.0.0 +SRC_URI=https://github.com/openbabel/openbabel/archive/08e23f39b0cc39b4eebd937a5a2ffc1a7bac3e1b.tar.gz -> openbabel-3.1.1_p20210225.tar.gz https://openbabel.org/docs/dev/_static/babel130.png -> openbabel.png https://openbabel.org/OBTitle.jpg -> openbabel.jpg +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 desktop 021728fdc1b03b36357dbc89489e0f0d perl-functions c3fca037246e877693badea0df3b0ef8 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 wxwidgets 9a707a3f9f1ea7aa703b1e46552291e5 +_md5_=41842cb4d1179218c4eab2269054b02f diff --git a/metadata/md5-cache/sci-chemistry/openbabel-9999 b/metadata/md5-cache/sci-chemistry/openbabel-9999 new file mode 100644 index 000000000000..0ce9ab9e1fb7 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/openbabel-9999 @@ -0,0 +1,17 @@ +BDEPEND=dev-lang/perl doc? ( app-doc/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst postrm prepare pretend setup test unpack +DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl ) +DESCRIPTION=Interconverts file formats used in molecular modeling +EAPI=8 +HOMEPAGE=https://openbabel.org/ +INHERIT=cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils git-r3 +IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11 +LICENSE=GPL-2 +PROPERTIES=live +RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl ) +REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 ) ) test? ( inchi json !minimal wxwidgets ) +RESTRICT=!test? ( test ) +SLOT=0/7.0.0 +SRC_URI=https://openbabel.org/docs/dev/_static/babel130.png -> openbabel.png https://openbabel.org/OBTitle.jpg -> openbabel.jpg +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 desktop 021728fdc1b03b36357dbc89489e0f0d perl-functions c3fca037246e877693badea0df3b0ef8 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 wxwidgets 9a707a3f9f1ea7aa703b1e46552291e5 git-r3 2358a7b20091609e24bd3a83b3ac5991 +_md5_=e53077b973bbdce4a2cec3f011cd7c33 diff --git a/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1 b/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1 new file mode 100644 index 000000000000..05ae97f452d7 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1 @@ -0,0 +1,12 @@ +BDEPEND=>=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=Manipulate and process PDB files using tools such as Perl, awk, etc +EAPI=8 +HOMEPAGE=http://www.ks.uiuc.edu/Development/MDTools/pdbcat/ +INHERIT=cmake +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=free-noncomm +SLOT=0 +SRC_URI=http://www.ks.uiuc.edu/Development/MDTools/pdbcat/files/pdbcat-1.3.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 +_md5_=468efdc0276a4b9606711e3ba7fc6d8f diff --git a/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504 b/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504 new file mode 100644 index 000000000000..fb9e7d8b89c0 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504 @@ -0,0 +1,10 @@ +DEFINED_PHASES=install +DESCRIPTION=Convert atom names for amino acids/nucleic acid bases between PDB and CNS format +EAPI=7 +HOMEPAGE=http://www.mybiosoftware.com/3d-molecular-model/314/ +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=dev-lang/perl +SLOT=0 +SRC_URI=https://dev.gentoo.org/~jlec/distfiles/pdbcns.2.0.010504.perl.tgz +_md5_=9669f43dda29a05bc25c0005528fd5db diff --git a/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1 b/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1 new file mode 100644 index 000000000000..18f6f9a6c6b5 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1 @@ -0,0 +1,15 @@ +BDEPEND=>=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=virtual/fortran +DESCRIPTION=Calculate Tirion's model from pdb structures +EAPI=8 +HOMEPAGE=http://ecole.modelisation.free.fr/modes.html +INHERIT=cmake fortran-2 +IUSE=examples +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=CeCILL-2 +RDEPEND=virtual/fortran +SLOT=0 +SRC_URI=http://ecole.modelisation.free.fr/enm2011.tar.gz -> pdbmat-3.89.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea +_md5_=d9c289801412f2ea4102c59abe9d1df7 diff --git a/metadata/md5-cache/sci-chemistry/probe-2.13.110909 b/metadata/md5-cache/sci-chemistry/probe-2.13.110909 new file mode 100644 index 000000000000..9ac28b226541 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/probe-2.13.110909 @@ -0,0 +1,12 @@ +BDEPEND=app-arch/unzip +DEFINED_PHASES=configure install +DESCRIPTION=Evaluates atomic packing within or between molecules +EAPI=7 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/probe.php +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/probe/probe.2.13.110909.src.zip +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=20d4004785d7f5c28f6c68221735d7bc diff --git a/metadata/md5-cache/sci-chemistry/procheck-3.5.4-r3 b/metadata/md5-cache/sci-chemistry/procheck-3.5.4-r3 new file mode 100644 index 000000000000..2df658546519 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/procheck-3.5.4-r3 @@ -0,0 +1,15 @@ +DEFINED_PHASES=compile install nofetch setup +DEPEND=app-shells/tcsh virtual/fortran +DESCRIPTION=Checks the stereochemical quality of a protein structure +EAPI=6 +HOMEPAGE=https://www.ebi.ac.uk/thornton-srv/software/PROCHECK +INHERIT=fortran-2 multilib toolchain-funcs versionator +IUSE=doc +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=procheck +RDEPEND=app-shells/tcsh virtual/fortran +RESTRICT=fetch +SLOT=0 +SRC_URI=procheck-3.5.4.tar.gz procheck-3.5.4-README doc? ( procheck-3.5.4-manual.tar.gz ) +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea estack c61c368a76fdf3a82fdf8dbaebea3804 versionator d3fb3ba33acc3bbbdc4d7970227c100d +_md5_=75245a4eea0845ebbcc0a7f906440430 diff --git a/metadata/md5-cache/sci-chemistry/propka-3.4.0 b/metadata/md5-cache/sci-chemistry/propka-3.4.0 new file mode 100644 index 000000000000..46574ea38e35 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/propka-3.4.0 @@ -0,0 +1,16 @@ +BDEPEND=test? ( dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.3.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-13[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=pKa-value prediction of ionizable groups in protein and protein-ligand complexes +EAPI=8 +HOMEPAGE=https://github.com/jensengroup/propka +INHERIT=distutils-r1 +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=LGPL-2.1 +RDEPEND=dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/jensengroup/propka/archive/refs/tags/v3.4.0.tar.gz -> propka-3.4.0.gh.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=df9c2734ddc4d3199b2a42247a6a9496 diff --git a/metadata/md5-cache/sci-chemistry/psi-3.4.0-r2 b/metadata/md5-cache/sci-chemistry/psi-3.4.0-r2 new file mode 100644 index 000000000000..4359b3fab7cf --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/psi-3.4.0-r2 @@ -0,0 +1,16 @@ +BDEPEND=dev-util/byacc virtual/pkgconfig test? ( dev-lang/perl ) sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=!sci-visualization/extrema virtual/blas virtual/lapack >=sci-libs/libint-1.1.4:1 virtual/fortran +DESCRIPTION=Suite for ab initio quantum chemistry computing various molecular properties +EAPI=7 +HOMEPAGE=http://www.psicode.org/ +INHERIT=autotools fortran-2 toolchain-funcs +IUSE=test +KEYWORDS=amd64 ~x86 +LICENSE=GPL-2 +RDEPEND=!sci-visualization/extrema virtual/blas virtual/lapack >=sci-libs/libint-1.1.4:1 virtual/fortran +RESTRICT=test +SLOT=0 +SRC_URI=mirror://sourceforge/psicode/psi-3.4.0.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea +_md5_=f447f7b9203d28469c00a526a3320c6d diff --git a/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r3 b/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r3 new file mode 100644 index 000000000000..8ce70fdfa0e4 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r3 @@ -0,0 +1,17 @@ +BDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test +DEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +DESCRIPTION=A Python-extensible molecular graphics system +EAPI=8 +HOMEPAGE=https://www.pymol.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop flag-o-matic xdg distutils-r1 +IUSE=+netcdf web python_targets_python3_10 python_targets_python3_11 debug +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=BitstreamVera BSD freedist HPND OFL public-domain UoI-NCSA +RDEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) sci-chemistry/chemical-mime-data python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +SLOT=0 +SRC_URI=https://dev.gentoo.org/~pacho/pymol/pymol-1.8.4.0.png.xz https://github.com/schrodinger/pymol-open-source/archive/v2.5.0.tar.gz -> pymol-2.5.0.tar.gz +_eclasses_=desktop 021728fdc1b03b36357dbc89489e0f0d toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=f210230d3c07b2116be882b67561c483 diff --git a/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r4 b/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r4 new file mode 100644 index 000000000000..9f156d6908d9 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r4 @@ -0,0 +1,17 @@ +BDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-13[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-67.8.0-r1[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test +DEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +DESCRIPTION=A Python-extensible molecular graphics system +EAPI=8 +HOMEPAGE=https://www.pymol.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop flag-o-matic xdg distutils-r1 +IUSE=+netcdf web python_targets_python3_10 python_targets_python3_11 debug +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=BitstreamVera BSD freedist HPND OFL public-domain UoI-NCSA +RDEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) sci-chemistry/chemical-mime-data python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +SLOT=0 +SRC_URI=https://dev.gentoo.org/~pacho/pymol/pymol-1.8.4.0.png.xz https://github.com/schrodinger/pymol-open-source/archive/v2.5.0.tar.gz -> pymol-2.5.0.tar.gz +_eclasses_=desktop 021728fdc1b03b36357dbc89489e0f0d toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e out-of-source-utils 1a9007554652a6e627edbccb3c25a439 multibuild 30dbf3c5a31db09a19f31ad0a68f2405 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-r1 b3f874304c1bda6ffc3450ebb4ae5169 distutils-r1 b7cd5736a595ec0df9b164d5aec6f228 +_md5_=16905c83a0ecc4cab75abb99c0910ff0 diff --git a/metadata/md5-cache/sci-chemistry/raster3d-3.0.6-r1 b/metadata/md5-cache/sci-chemistry/raster3d-3.0.6-r1 new file mode 100644 index 000000000000..df2514e3df9a --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/raster3d-3.0.6-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/fortran +DEFINED_PHASES=compile install postinst prepare setup +DEPEND=gd? ( media-libs/gd[jpeg,png] ) tiff? ( media-libs/tiff:= ) virtual/fortran +DESCRIPTION=Generation high quality raster images of proteins or other molecules +EAPI=7 +HOMEPAGE=http://www.bmsc.washington.edu/raster3d/raster3d.html +INHERIT=fortran-2 flag-o-matic prefix toolchain-funcs +IUSE=gd tiff +KEYWORDS=~amd64 ~ppc ~x86 ~amd64-linux ~x86-linux +LICENSE=Artistic-2 +RDEPEND=gd? ( media-libs/gd[jpeg,png] ) tiff? ( media-libs/tiff:= ) virtual/fortran +SLOT=0 +SRC_URI=http://www.bmsc.washington.edu/raster3d/Raster3D_3.0-6.tar.gz -> Raster3D_3.0-6.tar +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea flag-o-matic ad475baa777c9978fa035216c8264a10 prefix eab3c99d77fe00506c109c8a736186f7 +_md5_=c88cc114475433720a159ba8343b0b8f diff --git a/metadata/md5-cache/sci-chemistry/suitename-0.3.070628 b/metadata/md5-cache/sci-chemistry/suitename-0.3.070628 new file mode 100644 index 000000000000..21ce8572c3de --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/suitename-0.3.070628 @@ -0,0 +1,11 @@ +DEFINED_PHASES=compile configure install +DESCRIPTION=The ROC RNA Ontology nomenclature and conformer-list development +EAPI=7 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/suitename.php +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/suitename/suitename.0.3.070628.src.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=33cf8423353d46b4e660655c6d0743c1 diff --git a/metadata/md5-cache/sci-chemistry/surf-1.0 b/metadata/md5-cache/sci-chemistry/surf-1.0 new file mode 100644 index 000000000000..4e450bc0ab6f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/surf-1.0 @@ -0,0 +1,12 @@ +DEFINED_PHASES=configure install +DESCRIPTION=Solvent accesible Surface calculator +EAPI=7 +HOMEPAGE=http://www.ks.uiuc.edu/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=SURF +RDEPEND=!www-client/surf +SLOT=0 +SRC_URI=http://www.ks.uiuc.edu/Research/vmd/extsrcs/surf.tar.Z -> surf-1.0.tar.Z +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=11ef3a5d77f012e8aec756eb7f11be56 diff --git a/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1 b/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1 new file mode 100644 index 000000000000..43518acc1f89 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/pkgconfig +DEFINED_PHASES=compile install prepare +DEPEND=sci-libs/gsl:= || ( sci-biology/clustalw:2 sci-biology/kalign sci-biology/mafft sci-biology/muscle sci-biology/probcons sci-biology/t-coffee ) +DESCRIPTION=Maximum likelihood superpositioning and analysis of macromolecular structures +EAPI=8 +HOMEPAGE=http://www.theseus3d.org/ +INHERIT=toolchain-funcs +IUSE=examples +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-3 +RDEPEND=sci-libs/gsl:= || ( sci-biology/clustalw:2 sci-biology/kalign sci-biology/mafft sci-biology/muscle sci-biology/probcons sci-biology/t-coffee ) +SLOT=0 +SRC_URI=http://www.theseus3d.org/src/theseus_3.3.0.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=73500632580c5b555fb757d3fbbc6005 diff --git a/metadata/md5-cache/sci-chemistry/threeV-1.2-r1 b/metadata/md5-cache/sci-chemistry/threeV-1.2-r1 new file mode 100644 index 000000000000..b9d0df65c753 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/threeV-1.2-r1 @@ -0,0 +1,12 @@ +DEFINED_PHASES=install prepare +DESCRIPTION=3V: Voss Volume Voxelator +EAPI=6 +HOMEPAGE=http://geometry.molmovdb.org/3v/ +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-2 +PDEPEND=sci-chemistry/msms-bin +SLOT=0 +SRC_URI=http://geometry.molmovdb.org/3v/3v-1.2.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=5ca6079a9193f10a01a27b188fadd411 diff --git a/metadata/md5-cache/sci-chemistry/tinker-8.2.1 b/metadata/md5-cache/sci-chemistry/tinker-8.2.1 new file mode 100644 index 000000000000..9adace379043 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/tinker-8.2.1 @@ -0,0 +1,15 @@ +DEFINED_PHASES=compile install preinst prepare pretend setup test +DEPEND=>=sci-libs/fftw-3.2.2-r1[fortran,threads] dev-libs/maloc !sys-apps/bar !dev-util/diffuse >=virtual/jre-1.6 >=virtual/jdk-1.6 virtual/pkgconfig virtual/fortran java? ( >=dev-java/java-config-2.2.0-r3 ) +DESCRIPTION=Molecular modeling package that includes force fields, such as AMBER and CHARMM +EAPI=6 +HOMEPAGE=http://dasher.wustl.edu/tinker/ +INHERIT=flag-o-matic fortran-2 java-pkg-opt-2 toolchain-funcs +IUSE=examples java +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=Tinker +RDEPEND=>=sci-libs/fftw-3.2.2-r1[fortran,threads] dev-libs/maloc !sys-apps/bar !dev-util/diffuse >=virtual/jre-1.6 virtual/fortran java? ( >=dev-java/java-config-2.2.0-r3 ) +RESTRICT=mirror +SLOT=0 +SRC_URI=http://dasher.wustl.edu/tinker/downloads/tinker-8.2.1.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 desktop 021728fdc1b03b36357dbc89489e0f0d edos2unix 33e347e171066657f91f8b0c72ec8773 estack c61c368a76fdf3a82fdf8dbaebea3804 epatch 2b02655f061dfa25067b543539110259 eqawarn c9847c43b3253a276ae2eabddedab3d7 ltprune 97143780d341cc8d8f1d4c6187a36d29 preserve-libs 21162ec96c87041004a75348d97342dd strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 vcs-clean d271b7bc7e6a009758d7d4ef749174e3 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 8f942ebdcf04334697649d4a0bf65a32 flag-o-matic ad475baa777c9978fa035216c8264a10 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea eapi7-ver 1a0a60ad07c8b32d2faba2d085dc0f24 versionator d3fb3ba33acc3bbbdc4d7970227c100d java-utils-2 8c72ea36a4935f626b13a30141d0d39c java-pkg-opt-2 4d26f2efd4c5ec82b66d1e8816f421b2 +_md5_=d76608229d3c47e52e112ff912da468a diff --git a/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1 b/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1 new file mode 100644 index 000000000000..0b202a4a782e --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1 @@ -0,0 +1,15 @@ +BDEPEND=>=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=virtual/fortran +DESCRIPTION=Quick & Accurate Structural Alignment +EAPI=8 +HOMEPAGE=https://zhanggroup.org/TM-align/ +INHERIT=cmake flag-o-matic fortran-2 +IUSE=custom-cflags +KEYWORDS=amd64 ~ppc ppc64 ~x86 ~amd64-linux ~x86-linux +LICENSE=tm-align +RDEPEND=virtual/fortran +SLOT=0 +SRC_URI=http://zhanglab.ccmb.med.umich.edu/TM-align/TMtools20150914.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 fortran-2 40c4450f1c4ecb2ee694d96e1958d4ea +_md5_=cfa1e63224fea8203e5337a0c285b503 diff --git a/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 new file mode 100644 index 000000000000..c017679de983 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 @@ -0,0 +1,18 @@ +BDEPEND=virtual/pkgconfig dev-lang/swig +DEFINED_PHASES=compile configure install nofetch postinst postrm preinst prepare setup +DEPEND=python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/numpy[python_targets_python3_11(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) +DESCRIPTION=Visual Molecular Dynamics +EAPI=8 +HOMEPAGE=http://www.ks.uiuc.edu/Research/vmd/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=cuda desktop prefix python-single-r1 toolchain-funcs xdg +IUSE=cuda gromacs msms povray sqlite tachyon xinerama python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=vmd +RDEPEND=python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/numpy[python_targets_python3_11(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) sci-biology/stride sci-chemistry/chemical-mime-data sci-chemistry/surf x11-misc/xdg-utils x11-terms/xterm msms? ( sci-chemistry/msms-bin ) povray? ( media-gfx/povray ) +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=fetch +SLOT=0 +SRC_URI=vmd-1.9.4a57.src.tar.gz fetch+https://dev.gentoo.org/~pacho/vmd/vmd-1.9.4_alpha57-gentoo-patches.tar.xz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 flag-o-matic ad475baa777c9978fa035216c8264a10 cuda 13d76baf0dc95e560610c6b7dfa79db4 desktop 021728fdc1b03b36357dbc89489e0f0d prefix eab3c99d77fe00506c109c8a736186f7 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 xdg-utils baea6080dd821f5562d715887954c9d3 xdg 4a14c5c24f121e7da66e5aab4a168c6e +_md5_=1c922abe9e5c8d4e07ecb483261843c3 diff --git a/metadata/md5-cache/sci-chemistry/votca-2022 b/metadata/md5-cache/sci-chemistry/votca-2022 new file mode 100644 index 000000000000..ffe2479c4e9b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/votca-2022 @@ -0,0 +1,17 @@ +BDEPEND=virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare setup test +DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 +DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications +EAPI=7 +HOMEPAGE=https://www.votca.org/ +INHERIT=bash-completion-r1 cmake python-single-r1 +IUSE=+gromacs test +python_single_target_python3_10 +KEYWORDS=amd64 ~x86 ~amd64-linux +LICENSE=Apache-2.0 +RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 +REQUIRED_USE=^^ ( python_single_target_python3_10 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/votca/votca/archive/v2022.tar.gz -> votca-2022.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 +_md5_=90500ca97973846d4fd670f0c29932ac diff --git a/metadata/md5-cache/sci-chemistry/votca-2022.1 b/metadata/md5-cache/sci-chemistry/votca-2022.1 new file mode 100644 index 000000000000..e9314c1909fe --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/votca-2022.1 @@ -0,0 +1,17 @@ +BDEPEND=virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare setup test +DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 +DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications +EAPI=7 +HOMEPAGE=https://www.votca.org/ +INHERIT=bash-completion-r1 cmake python-single-r1 +IUSE=+gromacs test python_single_target_python3_10 python_single_target_python3_11 +KEYWORDS=~amd64 ~x86 ~amd64-linux +LICENSE=Apache-2.0 +RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/votca/votca/archive/v2022.1.tar.gz -> votca-2022.1.tar.gz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 +_md5_=f241004ff74b0729ca815c59c824e20a diff --git a/metadata/md5-cache/sci-chemistry/votca-9999 b/metadata/md5-cache/sci-chemistry/votca-9999 new file mode 100644 index 000000000000..ced886cc92ea --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/votca-9999 @@ -0,0 +1,16 @@ +BDEPEND=virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare setup test unpack +DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 +DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications +EAPI=7 +HOMEPAGE=https://www.votca.org/ +INHERIT=bash-completion-r1 cmake python-single-r1 git-r3 +IUSE=+gromacs test +python_single_target_python3_10 +LICENSE=Apache-2.0 +PROPERTIES=live +RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 +REQUIRED_USE=^^ ( python_single_target_python3_10 ) +RESTRICT=!test? ( test ) +SLOT=0 +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic ad475baa777c9978fa035216c8264a10 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils f3010c780f65d1bb5aea15a9af1adc9c xdg-utils baea6080dd821f5562d715887954c9d3 cmake aa1d1fa7be37663d48162ac963b22692 eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 1f435bc389faf790af695df46b8dcb73 python-single-r1 75118e916668a74c660a13b0ecb22562 git-r3 2358a7b20091609e24bd3a83b3ac5991 +_md5_=4652fac7d0d919a31b5394224c0f9960 diff --git a/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r1 b/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r1 new file mode 100644 index 000000000000..76dd381055bf --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r1 @@ -0,0 +1,14 @@ +BDEPEND=virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71-r5 >=sys-devel/libtool-2.4.7 +DEFINED_PHASES=configure install prepare +DEPEND=media-libs/glew:0= media-libs/mesa[X(+)] x11-libs/wxGTK:3.0[X,opengl] +DESCRIPTION=Chemical 3D graphics program with GAMESS input builder +EAPI=7 +HOMEPAGE=http://www.scl.ameslab.gov/MacMolPlt/ +INHERIT=autotools desktop toolchain-funcs wxwidgets +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-2 +RDEPEND=media-libs/glew:0= media-libs/mesa[X(+)] x11-libs/wxGTK:3.0[X,opengl] +SLOT=0 +SRC_URI=https://wxmacmolplt.googlecode.com/files/wxmacmolplt-7.5.tar.gz +_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 libtool 9d3a9a889a6fa62ae794f817c156491b autotools 6ae9a4347149b19a112caa1182d03bde desktop 021728fdc1b03b36357dbc89489e0f0d flag-o-matic ad475baa777c9978fa035216c8264a10 wxwidgets 9a707a3f9f1ea7aa703b1e46552291e5 +_md5_=79066879c49f635ae7f6925ca500e74a diff --git a/metadata/md5-cache/sci-chemistry/xds-bin-20170930 b/metadata/md5-cache/sci-chemistry/xds-bin-20170930 new file mode 100644 index 000000000000..054cfc31c22c --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/xds-bin-20170930 @@ -0,0 +1,10 @@ +DEFINED_PHASES=install postinst unpack +DESCRIPTION=Software for processing single-crystal X-ray monochromatic diffraction data +EAPI=6 +HOMEPAGE=http://xds.mpimf-heidelberg.mpg.de/ +IUSE=smp +KEYWORDS=-* ~amd64 +LICENSE=free-noncomm +SLOT=0 +SRC_URI=ftp://ftp.mpimf-heidelberg.mpg.de/pub/kabsch/XDS-INTEL64_Linux_x86_64.tar.gz -> XDS-INTEL64_Linux_x86_64-20170930.tar.gz ftp://ftp.mpimf-heidelberg.mpg.de/pub/kabsch/XDS_html_doc.tar.gz -> XDS_html_doc-20170930.tar.gz +_md5_=45025c807cc9ff1fae4013e124b7b388 diff --git a/metadata/md5-cache/sci-chemistry/xyza2pipe-20121001 b/metadata/md5-cache/sci-chemistry/xyza2pipe-20121001 new file mode 100644 index 000000000000..453621676776 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/xyza2pipe-20121001 @@ -0,0 +1,11 @@ +DEFINED_PHASES=install prepare +DESCRIPTION=Cross conversion environment of NMR spectra +EAPI=6 +HOMEPAGE=http://fermi.pharm.hokudai.ac.jp/olivia/api/index.php/Xyza2pipe_src +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=olivia +SLOT=0 +SRC_URI=http://fermi.pharm.hokudai.ac.jp/olivia/documents/xyza2pipe.tgz -> xyza2pipe-20121001.tgz +_eclasses_=toolchain-funcs 0c8a0b0d318eb5d5180d114bd3f6592b multilib c19072c3cd7ac5cb21de013f7e9832e0 +_md5_=d056cc95701850434eb72d01e71d2ea5 |