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* sci-chemistry/votca-xtp: treecleanJakov Smolić2023-01-274-110/+0
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/chemex: add github upstream metadataPacho Ramos2023-01-241-0/+3
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2022.2.0Pacho Ramos2023-01-242-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* */*: remove py3.8 from PYTHON_COMPATDavid Seifert2023-01-1429-46/+46
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* */*: make mycmakeargs localDavid Seifert2023-01-0315-39/+39
| | | | | Closes: https://github.com/gentoo/gentoo/pull/28947 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/dssp: drop 4.0.3Andreas Sturmlechner2023-01-022-32/+0
| | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/MDAnalysis: Version bump. No longer depend on noseAlexey Shvetsov2022-12-263-41/+5
| | | | | | Closes: https://bugs.gentoo.org/765160 Closes: https://bugs.gentoo.org/878723 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: fix muParser depChristoph Junghans2022-12-245-5/+5
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca: version bumpChristoph Junghans2022-12-232-0/+81
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/gromacs: Fix manual buildAlexey Shvetsov2022-12-223-3/+3
| | | | | | Closes: https://bugs.gentoo.org/887611 Closes: https://bugs.gentoo.org/887683 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2021.6 amd64, #887555Sam James2022-12-201-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Refuse to build with double + opencl enabledAlexey Shvetsov2022-12-2115-0/+15
| | | | | | Closes: https://bugs.gentoo.org/873166 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: remove mkl-10 hackAlexey Shvetsov2022-12-2115-75/+0
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Make all uris httpsAlexey Shvetsov2022-12-2016-63/+127
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Add 2023.x release seriesAlexey Shvetsov2022-12-204-4/+643
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Fix pep517Alexey Shvetsov2022-12-207-7/+14
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Add 2022.4 and fix pep517Alexey Shvetsov2022-12-204-6/+9
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/raster3d: add media-libs/libtiff subslot depSam James2022-12-161-2/+2
| | | | | | libtiff changed SONAME. Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/molmol: add media-libs/libtiff subslot depSam James2022-12-161-2/+2
| | | | | | libtiff changed SONAME. Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/dssp: Keyword 4.2.0 x86, #884313Arthur Zamarin2022-12-051-1/+1
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/dssp: add github upstream metadataPacho Ramos2022-12-041-0/+3
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: add 4.2.0Pacho Ramos2022-12-042-0/+32
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/molmol: Drop unused eclassPacho Ramos2022-11-201-1/+1
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/molmol: Fix sed usagePacho Ramos2022-11-202-11/+10
| | | | | | | And provide an icon with higher resolution Closes: https://bugs.gentoo.org/710876 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/mdtraj: use HTTPS, fix LICENSEMichael Mair-Keimberger2022-11-192-6/+6
| | | | | Signed-off-by: Michael Mair-Keimberger <mmk@levelnine.at> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/molequeue: fix UnquotedVariableArthur Zamarin2022-11-101-1/+1
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/GromacsWrapper: remove unused patch(es)Michael Mair-Keimberger2022-10-301-11/+0
| | | | | | Signed-off-by: Michael Mair-Keimberger <mmk@levelnine.at> Closes: https://github.com/gentoo/gentoo/pull/28029 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/GromacsWrapper: add 0.8.2, drop 0.8.0-r1Alexey Shvetsov2022-10-292-7/+3
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/chemex: drop 2021.4.0_p6-r1Pacho Ramos2022-10-252-41/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2022.1.0Pacho Ramos2022-10-252-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/wxmacmolplt: align longdescription opening and closing tagsPetr Vaněk2022-10-201-2/+2
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/tm-align: align longdescription opening and closing tagsPetr Vaněk2022-10-201-14/+14
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/suitename: align longdescription opening and closing tagsPetr Vaněk2022-10-201-13/+13
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/pdbmat: align longdescription opening and closing tagsPetr Vaněk2022-10-201-13/+13
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/pdbcat: align longdescription opening and closing tagsPetr Vaněk2022-10-201-15/+15
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/nmrglue: align longdescription opening and closing tagsPetr Vaněk2022-10-201-15/+15
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/cluster: align longdescription opening and closing tagsPetr Vaněk2022-10-201-8/+8
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/clashlist: align longdescription opening and closing tagsPetr Vaněk2022-10-201-7/+7
| | | | | Signed-off-by: Petr Vaněk <arkamar@atlas.cz> Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/vmd: drop 1.9.4_alpha55Sam James2022-10-162-271/+0
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/cara-bin: depend on glibc (binpkg)Sam James2022-10-081-1/+2
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/nmrglue: add 0.9Andrew Ammerlaan2022-10-052-0/+32
| | | | | | Closes: https://bugs.gentoo.org/846230 Closes: https://bugs.gentoo.org/836861 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/chemex: Use PEP517 buildMichał Górny2022-09-182-19/+7
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/chemex: add 2022.0.1Pacho Ramos2022-09-182-0/+49
| | | | | | | | Readding now that deps are satisfied again. Signed-off-by: Pacho Ramos <pacho@gentoo.org> Bug: https://bugs.gentoo.org/871339 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/chemex: Revert "add 2022.0.1"Michał Górny2022-09-182-49/+0
| | | | | | | | Reverting because of pending dev-python/ deps revert. Reverts: 96ce6a9530fc93af92cad81b30dcb4059bc07063 Bug: https://bugs.gentoo.org/871339 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/chemex: add 2022.0.1Pacho Ramos2022-09-182-0/+49
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: add 2021.6Alexey Shvetsov2022-09-152-0/+358
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2022.3, drop 2022.1Alexey Shvetsov2022-09-152-4/+4
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/avogadro2: add 1.97.0Andrew Ammerlaan2022-09-072-0/+84
| | | | | Bug: https://bugs.gentoo.org/868132 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/dssp: remove stale boost lower boundsDavid Seifert2022-09-042-2/+2
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/dssp: remove boost[threads(+)] usedepDavid Seifert2022-09-044-6/+6
| | | | Signed-off-by: David Seifert <soap@gentoo.org>