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* sci-chemistry/dssp: Keyword 4.0.4 x86, #834864Jakov Smolić2022-03-171-1/+1
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/dssp: Bump to 4.0.4Pacho Ramos2022-03-132-0/+32
| | | | | | Closes: https://bugs.gentoo.org/834882 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/openbabel: fix WhitespaceFoundSam James2022-03-102-3/+3
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/openbabel: Drop 2.4.1-r2Andreas Sturmlechner2022-03-074-268/+0
| | | | | | Bug: https://bugs.gentoo.org/834115 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 x86, #834115Jakov Smolić2022-03-071-1/+1
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 amd64, #834115Jakov Smolić2022-03-071-2/+2
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/tm-align: Drop 20150914 (r0)Andreas Sturmlechner2022-03-061-26/+0
| | | | | | Closes: https://bugs.gentoo.org/834302 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/tm-align: x86 stable wrt bug #834302Agostino Sarubbo2022-03-061-1/+1
| | | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/tm-align: ppc64 stable wrt bug #834302Agostino Sarubbo2022-03-061-1/+1
| | | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="ppc64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/tm-align: amd64 stable wrt bug #834302Agostino Sarubbo2022-03-061-1/+1
| | | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/avogadro2: Drop 1.93.0Andreas Sturmlechner2022-03-052-57/+0
| | | | | | Closes: https://bugs.gentoo.org/834325 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/avogadro2: add version 1.95.1Andrew Ammerlaan2022-03-043-0/+99
| | | | | | Closes: https://bugs.gentoo.org/834325 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/votca-csg: Drop 1.5.1Andreas Sturmlechner2022-03-012-102/+0
| | | | | | Bug: https://bugs.gentoo.org/773175 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca-csgapps: Drop 1.5.1Andreas Sturmlechner2022-03-012-33/+0
| | | | | | Bug: https://bugs.gentoo.org/773175 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/tm-align: update EAPI 6 -> 8Sam James2022-02-271-0/+24
| | | | | Bug: https://bugs.gentoo.org/834302 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/pdbmat: port to EAPI 8Sam James2022-02-272-10/+11
| | | | | | Closes: https://bugs.gentoo.org/809773 Closes: https://bugs.gentoo.org/834303 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/pdbcat: port to EAPI 8Sam James2022-02-271-6/+9
| | | | | Closes: https://bugs.gentoo.org/834304 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/molsketch: add some new deps required for new 0.7.2 versionAndrew Ammerlaan2022-02-241-0/+2
| | | | | | Closes: https://bugs.gentoo.org/833999 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/molsketch: add version 0.7.2Andrew Ammerlaan2022-02-242-0/+38
| | | | | | Closes: https://bugs.gentoo.org/652580 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/gromacs: New releaseAlexey Shvetsov2022-02-223-33/+6
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Fix build for muslAlexey Shvetsov2022-02-213-0/+29
| | | | | | | Closes: https://bugs.gentoo.org/828673 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Fix musl build (missing int64_t) for 2022Alexey Shvetsov2022-02-212-0/+27
| | | | | | Closes: https://bugs.gentoo.org/833599 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/votca: fix python depChristoph Junghans2022-02-212-2/+22
| | | | | | Closes: https://bugs.gentoo.org/833818 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca: fix depsChristoph Junghans2022-02-202-3/+3
| | | | | | Bug: https://bugs.gentoo.org/833793 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca: remove oldChristoph Junghans2022-02-202-71/+0
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-xtp: git version moved to sci-chemistry/votcaChristoph Junghans2022-02-201-52/+0
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-xtp: remove oldChristoph Junghans2022-02-203-96/+0
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: git version moved to sci-chemistry/votcaChristoph Junghans2022-02-201-86/+0
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: remove oldChristoph Junghans2022-02-203-176/+0
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: fix depsChristoph Junghans2022-02-205-10/+10
| | | | | | Closes: https://bugs.gentoo.org/833793 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/molden: add version 6.9Andrew Ammerlaan2022-02-193-0/+169
| | | | | | | | | | | Bug: https://bugs.gentoo.org/831519 Bug: https://bugs.gentoo.org/822510 Bug: https://bugs.gentoo.org/775626 Bug: https://bugs.gentoo.org/610968 Bug: https://bugs.gentoo.org/534712 Closes: https://bugs.gentoo.org/721290 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/gromacs: Fix misspellingAlexey Shvetsov2022-02-161-1/+1
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/ParmEd: Initial importAlexey Shvetsov2022-02-163-0/+35
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: CleanupAlexey Shvetsov2022-02-162-354/+0
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Fix gromacs citatonAlexey Shvetsov2022-02-1612-37/+25
| | | | | | Closes: https://bugs.gentoo.org/755254 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Add missing inheritAlexey Shvetsov2022-02-162-2/+2
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Drop unused eclassAlexey Shvetsov2022-02-166-9/+9
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Drop non-exising blockerAlexey Shvetsov2022-02-163-5/+2
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Allow to build with clangAlexey Shvetsov2022-02-162-1/+19
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2021.3-r1 x86, #814101Jakov Smolić2022-02-141-2/+2
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/povscript+: treecleanJakov Smolić2022-02-124-83/+0
| | | | | | | Closes: https://bugs.gentoo.org/515818 Closes: https://bugs.gentoo.org/586260 Closes: https://bugs.gentoo.org/828703 Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/gromacs: version bump for 2020.7Alexey Shvetsov2022-02-102-0/+355
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/molscript: treecleanJakov Smolić2022-02-108-221/+0
| | | | | Closes: https://bugs.gentoo.org/828708 Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/gromacs: remove unused patchMichael Mair-Keimberger2022-02-101-53/+0
| | | | | | | Closes: https://github.com/gentoo/gentoo/pull/24138 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Michael Mair-Keimberger <mmk@levelnine.at> Signed-off-by: Conrad Kostecki <conikost@gentoo.org>
* sci-chemistry/gromacs: Cleanup 2021 versionsAlexey Shvetsov2022-02-085-727/+3
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022Alexey Shvetsov2022-02-083-94/+10
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/mpqc: fix build system and MPIDavid Seifert2022-01-292-24/+61
| | | | | | Closes: https://bugs.gentoo.org/710822 Closes: https://bugs.gentoo.org/801682 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: rc1 addedAlexey Shvetsov2022-01-272-5/+5
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2022-01-272-0/+359
| | | | | Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/votca: version bumpChristoph Junghans2022-01-152-0/+71
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>