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* sci-chemistry/pymol: apbs_tools.py is not createdPacho Ramos2021-05-201-10/+12
| | | | | | | | as apbs package was dropped from the tree Closes: https://bugs.gentoo.org/790629 Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Version bumpAlexey Shvetsov2021-05-162-0/+112
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/autodock_vina: Fix build w/ boost-1.69Andreas Sturmlechner2021-05-161-4/+3
| | | | | | Closes: https://bugs.gentoo.org/789702 Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/gromacs: fix cmake_src_make -> cmake_src_compileSam James2021-05-1110-10/+10
| | | | | | cmake_src_make was removed in cmake.eclass. Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: remove ALLARCHESSam James2021-05-111-1/+0
| | | | | | | | This package compiles (a lot of) C++, hence not suitable for ALLARCHES. ALLARCHES is left for architecture-independent data files or, possibly, e.g. shell scripts, Python, etc. Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/modeller: fix function/phase declaration styleSam James2021-05-041-3/+3
| | | | | Package-Manager: Portage-3.0.18-prefix, Repoman-3.0.3 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/vmd: Drop oldPacho Ramos2021-05-024-567/+0
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Re-host distfilesPacho Ramos2021-05-021-1/+1
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Update patchesAlexey Shvetsov2021-04-2311-22/+97
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/wxmacmolplt: respect PKG_CONFIGSam James2021-04-192-5/+6
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/easychem: clean up patchesSam James2021-04-191-2/+0
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/rasmol: eutils->epatchSam James2021-04-181-1/+1
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/povscript+: eutils->epatchSam James2021-04-181-2/+2
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/mustang: eutils->epatchSam James2021-04-181-2/+2
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/molscript: eutils->epatchSam James2021-04-181-2/+2
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gelemental: fix ignored myeconfargs, BDEPEND, xdg-utils->xdgSam James2021-04-181-19/+12
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/easychem: eutils->epatchSam James2021-04-181-2/+2
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/cluster: eutils->epatchSam James2021-04-181-2/+2
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/GromacsWrapper: Support newer python versionsPacho Ramos2021-04-171-1/+1
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/tinker: eutils--Sam James2021-04-161-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/namd: eutils--Sam James2021-04-161-2/+2
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/modeller: eutils--Sam James2021-04-161-2/+2
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: eutils--Sam James2021-04-1610-10/+10
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/rasmol: fix build with -native-symlinksIonen Wolkens2021-04-151-3/+4
| | | | | Signed-off-by: Ionen Wolkens <sudinave@gmail.com> Signed-off-by: Joonas Niilola <juippis@gentoo.org>
* sci-chemistry/theseus: call pkg-config via toolchain-funcs.eclass helperSam James2021-04-131-2/+2
| | | | | | | This ensures we call the correct pkg-config in e.g. cross. Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/tinker: add missing pkgconfig (B)DEPENDSam James2021-04-121-4/+6
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: version bump to 2021.1Alexey Shvetsov2021-04-122-0/+348
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: version bump to 2020.6Alexey Shvetsov2021-04-122-0/+344
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/GromacsWrapper: fix RDEPEND typoSam James2021-04-121-2/+4
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/avogadro2: fix DEPEND typoSam James2021-04-121-2/+2
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csgapps: Drop 1.6Andreas Sturmlechner2021-04-052-33/+0
| | | | | | Bug: https://bugs.gentoo.org/773175 Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca-csg: Drop 1.6Andreas Sturmlechner2021-04-052-94/+0
| | | | | | Bug: https://bugs.gentoo.org/773175 Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca-xtp: Drop 1.6Andreas Sturmlechner2021-04-052-45/+0
| | | | | | Bug: https://bugs.gentoo.org/773175 Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/wxmacmolplt: need-wxwidgets -> setup-wxwidgetsDavid Seifert2021-04-041-10/+11
| | | | | Package-Manager: Portage-3.0.18, Repoman-3.0.3 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: fix variable referencesSam James2021-04-036-12/+12
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/GromacsWrapper: fix variable referencesSam James2021-04-031-1/+1
| | | | | Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/openbabel: Stabilize 2.4.1-r2 x86, #722860Sam James2021-03-281-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-xtp: x86 stable wrt bug #773175Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/votca-csgapps: x86 stable wrt bug #773175Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/votca-csg: x86 stable wrt bug #773175Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/openbabel: amd64 stable wrt bug #722860Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/numbat: port to EAPI 7Sam James2021-03-281-19/+23
| | | | | | | | | | | * Port to EAPI 7 * Drop autotools-utils.eclass Still doesn't seem to build with newer gsl(?) but this unblocks autotools-utils removal anyway. Bug: https://bugs.gentoo.org/583038 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/openbabel: Fix gcc10 build and use wxGTK:gtk3.0Pacho Ramos2021-03-282-0/+163
| | | | | | | Thanks-to: Michelangelo Scopelliti Bug: https://bugs.gentoo.org/722860 Package-Manager: Portage-3.0.17, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/votca-xtp: Stabilize 1.6.4 amd64, #773175Sam James2021-03-271-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csgapps: Stabilize 1.6.4 amd64, #773175Sam James2021-03-271-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csg: Stabilize 1.6.4 amd64, #773175Sam James2021-03-271-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csg: live ebuild updatesChristoph Junghans2021-03-191-1/+3
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-xtp: live ebuild updatesChristoph Junghans2021-03-191-2/+11
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* */*: Normalize metadata.xml filesMichał Górny2021-03-162-2/+1
| | | | | | | | | | | Normalize quoting, replace '>' with entities, replace unnecessary entities, remove trailing empty lines. Done via: find -name metadata.xml -exec xml ed -P -L -d //none {} + Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/votca-xtp: version bumpChristoph Junghans2021-03-142-0/+44
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>