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* sci-chemistry/openbabel: [QA] use tc-check-openmp correctlyDavid Seifert2022-05-162-2/+10
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/tinker: [QA] tc-has-openmp → tc-check-openmpDavid Seifert2022-05-141-2/+7
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: [QA] tc-has-openmp → tc-check-openmpDavid Seifert2022-05-1412-36/+33
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: dropped unused eclassAlexey Shvetsov2022-04-282-2/+2
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2022.1Alexey Shvetsov2022-04-282-0/+339
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gelemental: add 2.0.1Matthias Maier2022-04-243-0/+67
| | | | Signed-off-by: Matthias Maier <tamiko@gentoo.org>
* sci-chemistry/openbabel: Resurect opebabel[python]Alexey Shvetsov2022-04-151-0/+104
| | | | | | | | | File ${FILESDIR}/openbabel-python.cmake was accidently removed by astrum in 3b032e0f3d0d837c2faf2051da6257844e7ced55 Closes: https://bugs.gentoo.org/837254 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/modeller: enable py3.10Alexey Shvetsov2022-04-081-3/+3
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/pymol: enable py3.10Alexey Shvetsov2022-04-081-17/+3
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/openbabel-perl: Remove last-rited packageAndreas Sturmlechner2022-04-054-102/+0
| | | | | Closes: https://bugs.gentoo.org/834261 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca-ctp: Remove last-rited packageAndreas Sturmlechner2022-03-303-87/+0
| | | | | Closes: https://bugs.gentoo.org/773175 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/mm-align: treecleanJakov Smolić2022-03-284-55/+0
| | | | | | Closes: https://bugs.gentoo.org/834301 Closes: https://bugs.gentoo.org/723194 Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/procheck: [QA] fix tc-get* quotingSam James2022-03-201-3/+3
| | | | | | This can cause build problems for e.g. 32-bit (gcc -m32 ...) Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/mustang: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
| | | | | | This can cause build problems for e.g. 32-bit (gcc -m32 ...) Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/mopac7: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
| | | | | | This can cause build problems for e.g. 32-bit (gcc -m32 ...) Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/moldy: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
| | | | | | This can cause build problems for e.g. 32-bit (gcc -m32 ...) Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gperiodic: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
| | | | | | This can cause build problems for e.g. 32-bit (gcc -m32 ...) Signed-off-by: Sam James <sam@gentoo.org>
* 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>