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* sci-chemistry/gromacs: Drop duplicate KEYWORDS lineAndreas Sturmlechner2018-10-2812-15/+3
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/gromacs: amd64 stable wrt bug #669322Mikle Kolyada2018-10-272-4/+4
| | | | | Signed-off-by: Mikle Kolyada <zlogene@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
* sci-chemistry/tm-align: Drop oldAndreas Sturmlechner2018-10-262-27/+0
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/tm-align: x86 stable (bug #668654)Thomas Deutschmann2018-10-261-1/+1
| | | | | Package-Manager: Portage-2.3.51, Repoman-2.3.11 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
* sci-chemistry/gromacs: x86 stable (bug #669322)Thomas Deutschmann2018-10-262-4/+4
| | | | | Package-Manager: Portage-2.3.51, Repoman-2.3.11 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
* sci-chemistry/tm-align: amd64 stable wrt bug #668654Mikle Kolyada2018-10-251-1/+1
| | | | | Signed-off-by: Mikle Kolyada <zlogene@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
* sci-chemistry/votca-csg: 1.4.1 doesn't support gmx-2019Christoph Junghans2018-10-241-2/+2
| | | | | | Package-Manager: Portage-2.3.49, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org> Closes: https://bugs.gentoo.org/669522
* sci-chemistry/gromacs: fix python depChristoph Junghans2018-10-231-2/+6
| | | | | Package-Manager: Portage-2.3.49, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/gromacs: New beta versionAlexey Shvetsov2018-10-235-5/+591
| | | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/gromacs: Drop ~alpha ~ppc64 and ~sparcAlexey Shvetsov2018-10-225-7/+7
| | | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
* sci-chemistry/gromacs: Fix deps. Drop unnededAlexey Shvetsov2018-10-229-559/+12
| | | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
* sci-chemistry/tm-align: stable 20150914 for ppc/ppc64, bug #668654Sergei Trofimovich2018-10-151-1/+1
| | | | | | Signed-off-by: Sergei Trofimovich <slyfox@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11 RepoMan-Options: --include-arches="ppc ppc64"
* sci-chemistry/apbs: httpsAndreas Sturmlechner2018-10-141-1/+1
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/apbs: Sort and fix DEPENDsAndreas Sturmlechner2018-10-141-4/+4
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/apbs: Several missing || dieAndreas Sturmlechner2018-10-141-5/+9
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/tm-align: EAPI-6 bumpAndreas Sturmlechner2018-10-141-4/+4
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/openbabel-perl: Drop 2.3.2Andreas Sturmlechner2018-10-144-222/+0
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/openbabel-python: Drop 2.3.2Andreas Sturmlechner2018-10-145-428/+0
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/openbabel: Drop 2.3.2-r1Andreas Sturmlechner2018-10-143-120/+0
| | | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/votca-xtp: fixed depsChristoph Junghans2018-10-021-1/+3
| | | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-xtp: fix depsChristoph Junghans2018-09-281-2/+2
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/votca-ctp: fixed depsChristoph Junghans2018-09-281-8/+3
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/votca-csgapps: fix depsChristoph Junghans2018-09-281-2/+4
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/votca-csg: fix depsChristoph Junghans2018-09-283-10/+11
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/votca-ctp: votca-moo is now part of votca-ctpChristoph Junghans2018-09-271-4/+3
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/votca-xtp: fix depsChristoph Junghans2018-09-272-6/+6
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/votca-xtp: votca-moo is now part of votca-ctpChristoph Junghans2018-09-271-5/+4
| | | | Package-Manager: Portage-2.3.49, Repoman-2.3.10
* sci-chemistry/ParmEd: Version bumpAlexey Shvetsov2018-09-042-0/+42
| | | | Package-Manager: Portage-2.3.47, Repoman-2.3.10
* sci-chemistry/GromacsWrapper: Version bumpAlexey Shvetsov2018-09-044-87/+8
| | | | Package-Manager: Portage-2.3.47, Repoman-2.3.10
* sci-chemistry/xds-bin: Remove support for non-existent depsMichał Górny2018-08-261-5/+2
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* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2018-08-232-0/+273
| | | | Package-Manager: Portage-2.3.47, Repoman-2.3.10
* sci-chemistry/nmrdepaker: Introduce nmrdepaker softwarePacho Ramos2018-07-203-0/+41
| | | | Package-Manager: Portage-2.3.43, Repoman-2.3.10
* sci-chemistry/mdtraj: Fix newlineAlexey Shvetsov2018-06-291-1/+1
| | | | Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/mdtraj: Initial importAlexey Shvetsov2018-06-293-0/+43
| | | | Package-Manager: Portage-2.3.41, Repoman-2.3.9
* profiles/updates: sci-chemistry/mdanalysis is now sci-chemistry/MDAnalysisAlexey Shvetsov2018-06-283-43/+0
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/MDAnalysis: Version bumpAlexey Shvetsov2018-06-283-0/+41
| | | | Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/gromacs: fix cmake optionsChristoph Junghans2018-06-252-3/+1
| | | | | Closes: https://bugs.gentoo.org/659154 Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/vmd: Update metadataAlexey Shvetsov2018-06-201-1/+1
| | | | | Closes: https://bugs.gentoo.org/653520 Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2018-06-142-0/+274
| | | | Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/modeller: use HTTPsMichael Mair-Keimberger2018-06-111-2/+2
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* sci-chemistry/xdsstat-bin: use HTTPsMichael Mair-Keimberger2018-06-111-2/+2
| | | | Closes: https://github.com/gentoo/gentoo/pull/8776
* sci-chemistry/modeller: Import from science overlayAlexey Shvetsov2018-06-083-0/+154
| | | | Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/gromacs: Bump =)Alexey Shvetsov2018-06-067-1384/+2
| | | | Package-Manager: Portage-2.3.19, Repoman-2.3.6
* sci-chemistry/molsketch: Drop oldAndreas Sturmlechner2018-06-064-95/+0
| | | | Package-Manager: Portage-2.3.40, Repoman-2.3.9
* sci-chemistry/cyana: remove last rited packageMikle Kolyada2018-06-027-201/+0
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* sci-chemistry/*: Update dependencies (x11-proto/* -> x11-base/xorg-proto).Arfrever Frehtes Taifersar Arahesis2018-05-212-7/+5
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* sci-chemistry/mdanalysis: use HTTPSMichael Mair-Keimberger2018-05-161-2/+2
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* sci-chemistry/avogadro: remove last rited packageMikle Kolyada2018-05-089-250/+0
| | | | | | Closes: https://bugs.gentoo.org/645030 Closes: https://bugs.gentoo.org/447532 Closes: https://bugs.gentoo.org/649500
* sci-chemistry/openbabel: allow gcc-8, bug #654800Sergei Trofimovich2018-05-062-1/+17
| | | | | | | | | | | openbabel explicitly whitelists list of major GCC versions. The change by Milan allow gcc-8. Newer upstream versions fixed the code to handle in in a more generic way: https://github.com/openbabel/openbabel/commit/00120f89cf62b121c30d0b2a891b159e19b53624 Fixed-by: milan hodoscek Closes: https://bugs.gentoo.org/654800 Package-Manager: Portage-2.3.36, Repoman-2.3.9
* sci-chemistry/chemex: Introduce chemexPacho Ramos2018-05-023-0/+40
| | | | Package-Manager: Portage-2.3.31, Repoman-2.3.9