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* 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/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/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/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/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/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/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/gromacs: version bump to 2021.4Alexey Shvetsov2021-11-092-0/+359
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: fix v2019 build on newer glibcChristoph Junghans2021-11-072-0/+293
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/gromacs: needs mpi[cxx]Sam James2021-11-043-3/+3
| | | | | Closes: https://bugs.gentoo.org/821712 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Fix depsAlexey Shvetsov2021-11-043-3/+3
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Unbundle muParserAlexey Shvetsov2021-11-043-30/+27
| | | | | | Closes: https://bugs.gentoo.org/820620 Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Add 2022_beta1Alexey Shvetsov2021-10-284-11/+708
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: revbump for subslot operator changesSam James2021-10-268-12/+12
| | | | | | | | | | Needed to have the changes apply. Also propagate the changes to the other ebuilds for consistency. Added to FFTW as well while at it. See: 7ad99109ba539795b0ca4ee887734b4930937679 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Needs to be rebuilt with lmfit soname changesPacho Ramos2021-10-265-7/+7
| | | | | | | Also fix hwloc dep for old gromacs Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: fix confusing indentationSam James2021-10-143-18/+18
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: fix configure with -custom-cflagsSam James2021-10-143-3/+6
| | | | | | | | Need to default to AUTO and let it be overridden as appropriate later. Bug: https://bugs.gentoo.org/818055 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2021.3 arm, #814101Sam James2021-10-071-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2021.3 amd64, #814101Sam James2021-10-071-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Check patchesAlexey Shvetsov2021-09-151-6/+1
| | | | | Package-Manager: Portage-3.0.23, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: version bumpAlexey Shvetsov2021-09-152-0/+363
| | | | | Package-Manager: Portage-3.0.23, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* **/metadata.xml: Replace http by https in DOCTYPE elementUlrich Müller2021-09-111-1/+1
| | | | | Bug: https://bugs.gentoo.org/552720 Signed-off-by: Ulrich Müller <ulm@gentoo.org>
* sci-chemistry/gromacs: Needs to be rebuilt with hwlocPacho Ramos2021-08-253-3/+3
| | | | | Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: PYTHON_MULTI_USEDEP -> PYTHON_USEDEPDavid Seifert2021-07-175-10/+10
| | | | 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-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/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/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/gromacs: eutils--Sam James2021-04-1610-10/+10
| | | | 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/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/gromacs: Version bump to releaseAlexey Shvetsov2021-02-012-2/+2
| | | | | Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>