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* sci-chemistry/tinker: add pkgconfig or pkgconfig-referenced libs depsSam James2021-06-181-4/+5
| | | | | | | | | | Add dependencies for either virtual/pkgconfig, move it into BDEPEND where applicable, or add dependencies for libraries we're trying to find with pkgconfig. Package-Manager: Portage-3.0.18-prefix, Repoman-3.0.3 Signed-off-by: Sam James <sam@gentoo.org> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/dssp: Depend on dev-libs/boost:=[threads(+)]David Seifert2021-06-181-2/+2
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/autodock_vina: Depend on dev-libs/boost:=[threads(+)]David Seifert2021-06-181-1/+1
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: Fix manual useAlexey Shvetsov2021-06-185-33/+52
| | | | | | Closes: https://bugs.gentoo.org/796497 Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: drop oldAlexey Shvetsov2021-06-185-1424/+0
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Allow to download manual instead of building itAlexey Shvetsov2021-06-1710-200/+279
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Needs cuda_profiler_api.h to buildPacho Ramos2021-06-153-3/+3
| | | | | | | | | | | | | | | | | Otherwise it fails with: /var/tmp/portage/sci-chemistry/gromacs-2021.2/work/gromacs-2021.2/src/gromacs/ gpu_utils/gpu_utils.cu:50:10: fatal error: cuda_profiler_api.h: No such file or directory 50 | #include <cuda_profiler_api.h> | ^~~~~~~~~~~~~~~~~~~~~ compilation terminated. CMake Error at libgromacs_generated_gpu_utils.cu.o.Gentoo.cmake:222 (message): Error generating /var/tmp/portage/sci-chemistry/gromacs-2021.2/work/gromacs-2021.2_float/src/ gromacs/CMakeFiles/libgromacs.dir/gpu_utils/./libgromacs_generated_gpu_utils.cu.o Package-Manager: Portage-3.0.19, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-libs/cbflib & sci-chemistry/rasmol: remove last-rited packagesJoonas Niilola2021-06-067-280/+0
| | | | | | | Closes: https://bugs.gentoo.org/788508 Closes: https://bugs.gentoo.org/668568 Closes: https://bugs.gentoo.org/721998 Signed-off-by: Joonas Niilola <juippis@gentoo.org>
* sci-chemistry/votca-ctp: subscribe to sci-libs/gsl subslotSam James2021-06-021-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/theseus: subscribe to sci-libs/gsl subslotSam James2021-06-021-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/numbat: subscribe to sci-libs/gsl subslotSam James2021-06-021-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Fix pkgcheck errorAlexey Shvetsov2021-06-0210-10/+10
| | | | | Package-Manager: Portage-3.0.19, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2021-06-022-0/+351
| | | | | Package-Manager: Portage-3.0.19, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gmxapi: Remove last-rited pkgMichał Górny2021-05-313-72/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Drop oldPacho Ramos2021-05-302-109/+0
| | | | | Package-Manager: Portage-3.0.19, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Needs glu libraryPacho Ramos2021-05-301-0/+1
| | | | | | | Closes: https://bugs.gentoo.org/792600 Thanks-to: Agostino Sarubbo Package-Manager: Portage-3.0.19, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gelemental: [QA] Disable static librariesDavid Seifert2021-05-281-3/+6
| | | | | Closes: https://bugs.gentoo.org/792603 Signed-off-by: David Seifert <soap@gentoo.org>
* 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>