sci-chemistry/gromacs – Gentoo Packages

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Latest Commits

Commits on Jan 14, 2023
- */*: remove py3.8 from PYTHON_COMPAT
  ed46802
  
  David Seifert committed on 14 Jan 2023 12:51:19
  
  gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.6.ebuild gromacs-2021.9999.ebuild gromacs-2022.3.ebuild gromacs-2022.4.ebuild gromacs-2022.9999.ebuild gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
Commits on Jan 03, 2023
- */*: make mycmakeargs local
  128c4b0
  
  David Seifert committed on 3 Jan 2023 14:49:06
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.6.ebuild gromacs-2021.9999.ebuild gromacs-2022.3.ebuild gromacs-2022.4.ebuild gromacs-2022.9999.ebuild gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
Commits on Dec 24, 2022
- sci-chemistry/gromacs: fix muParser dep
  b26ca45
  
  Christoph Junghans committed on 24 Dec 2022 18:15:36
  
  gromacs-2022.4.ebuild gromacs-2022.9999.ebuild gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
Commits on Dec 22, 2022
- sci-chemistry/gromacs: Fix manual build
  e8387da
  
  Alexey Shvetsov committed on 22 Dec 2022 16:53:15
  
  gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
Commits on Dec 20, 2022
- sci-chemistry/gromacs: Stabilize 2021.6 amd64, #887555
  6f4df26
  
  Sam James committed on 20 Dec 2022 23:56:55
  
  gromacs-2021.6.ebuild
- sci-chemistry/gromacs: Refuse to build with double + opencl enabled
  ade65a5
  
  Alexey Shvetsov committed on 20 Dec 2022 21:16:20
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.6.ebuild gromacs-2021.9999.ebuild gromacs-2022.3.ebuild gromacs-2022.4.ebuild gromacs-2022.9999.ebuild gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: remove mkl-10 hack
  478021f
  
  Alexey Shvetsov committed on 20 Dec 2022 21:06:08
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.6.ebuild gromacs-2021.9999.ebuild gromacs-2022.3.ebuild gromacs-2022.4.ebuild gromacs-2022.9999.ebuild gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: Make all uris https
  7b6d46f
  
  Alexey Shvetsov committed on 20 Dec 2022 20:51:23
  
  Manifest gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.6.ebuild gromacs-2021.9999.ebuild gromacs-2022.3.ebuild gromacs-2022.4.ebuild gromacs-2022.9999.ebuild gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: Add 2023.x release series
  258d489
  
  Alexey Shvetsov committed on 20 Dec 2022 18:40:08
  
  gromacs-2023.9999.ebuild gromacs-2023_rc1.ebuild Manifest gromacs-9999.ebuild
- sci-chemistry/gromacs: Fix pep517
  47b82f8
  
  Alexey Shvetsov committed on 20 Dec 2022 18:24:57
  
  gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.6.ebuild gromacs-2021.9999.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: Add 2022.4 and fix pep517
  8c604a3
  
  Alexey Shvetsov committed on 20 Dec 2022 18:24:30
  
  gromacs-2022.4.ebuild Manifest gromacs-2022.3.ebuild gromacs-2022.9999.ebuild gromacs-2022.2.ebuild
Commits on Sep 15, 2022
- sci-chemistry/gromacs: add 2021.6
  fbd0d40
  
  Alexey Shvetsov committed on 15 Sep 2022 10:08:44
  
  gromacs-2021.6.ebuild Manifest
- sci-chemistry/gromacs: add 2022.3, drop 2022.1
  5e77ea3
  
  Alexey Shvetsov committed on 15 Sep 2022 10:08:38
  
  gromacs-2022.3.ebuild Manifest gromacs-2022.1.ebuild
Commits on Jul 06, 2022
- sci-chemistry/gromacs: Keyword 2022.2 arm64, #856388
  29af9a9
  
  Arthur Zamarin committed on 6 Jul 2022 05:17:53
  
  gromacs-2022.2.ebuild
Commits on Jul 04, 2022
- sci-chemistry/gromacs: Update 9999
  d900224
  
  Alexey Shvetsov committed on 4 Jul 2022 14:11:15
  
  gromacs-9999.ebuild
- sci-chemistry/gromacs: arm was dropped upstream since 2022.x
  72794fd
  
  Alexey Shvetsov committed on 4 Jul 2022 14:10:19
  
  gromacs-2022.1.ebuild gromacs-2022.2.ebuild gromacs-2022.9999.ebuild
- sci-chemistry/gromacs: eneble py3.11
  b47979b
  
  Alexey Shvetsov committed on 4 Jul 2022 13:36:03
  
  gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild
- sci-chemistry/gromacs: enable py3.11
  81cdcf8
  
  Alexey Shvetsov committed on 4 Jul 2022 13:33:52
  
  gromacs-2021.9999.ebuild gromacs-2022.1.ebuild
- sci-chemistry/gromacs: enable py3.11
  e8414c8
  
  Alexey Shvetsov committed on 4 Jul 2022 13:32:31
  
  gromacs-9999.ebuild
- sci-chemistry/gromacs: enable py3.11
  14911c1
  
  Alexey Shvetsov committed on 4 Jul 2022 13:31:52
  
  gromacs-2022.9999.ebuild
- sci-chemistry/gromacs: drop 2022
  2853232
  
  Alexey Shvetsov committed on 4 Jul 2022 13:31:00
  
  Manifest gromacs-2022.ebuild
- sci-chemistry/gromacs: add 2022.2
  1bb24af
  
  Alexey Shvetsov committed on 4 Jul 2022 13:30:59
  
  gromacs-2022.2.ebuild Manifest
Commits on Jun 02, 2022
- sci-chemistry/gromacs: Keyword 2022.1 arm, #834865
  9fe2ffa
  
  Sam James committed on 2 Jun 2022 04:03:17
  
  gromacs-2022.1.ebuild
Commits on May 14, 2022
- sci-chemistry/gromacs: [QA] tc-has-openmp → tc-check-openmp
  2761842
  
  David Seifert committed on 14 May 2022 21:30:19
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.9999.ebuild gromacs-2022.1.ebuild gromacs-2022.9999.ebuild gromacs-2022.ebuild gromacs-9999.ebuild
Commits on Apr 28, 2022
- sci-chemistry/gromacs: dropped unused eclass
  a11064d
  
  Alexey Shvetsov committed on 28 Apr 2022 08:36:59
  
  gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild
- sci-chemistry/gromacs: add 2022.1
  bbb7f1d
  
  Alexey Shvetsov committed on 28 Apr 2022 08:36:59
  
  gromacs-2022.1.ebuild Manifest
Commits on Feb 22, 2022
- sci-chemistry/gromacs: New release
  a489fc2
  
  Alexey Shvetsov committed on 22 Feb 2022 20:58:24
  
  gromacs-2022.ebuild Manifest files/gromacs-2022-musl-stdint.patch gromacs-2022_rc1-r2.ebuild
Commits on Feb 21, 2022
- sci-chemistry/gromacs: Fix build for musl
  3be10d9
  
  Alexey Shvetsov committed on 21 Feb 2022 16:36:36
  
  files/gromacs-2021-musl-stdint.patch gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild
- sci-chemistry/gromacs: Fix musl build (missing int64_t) for 2022
  e62617f
  
  Alexey Shvetsov committed on 21 Feb 2022 16:20:00
  
  files/gromacs-2022-musl-stdint.patch gromacs-2022_rc1-r2.ebuild gromacs-2022_rc1-r1.ebuild
Commits on Feb 16, 2022
- sci-chemistry/gromacs: Fix misspelling
  933b499
  
  Alexey Shvetsov committed on 16 Feb 2022 13:04:04
  
  gromacs-2022_rc1-r1.ebuild
- sci-chemistry/gromacs: Cleanup
  f7707b4
  
  Alexey Shvetsov committed on 16 Feb 2022 09:56:50
  
  Manifest gromacs-2020.6-r1.ebuild
- sci-chemistry/gromacs: Fix gromacs citaton
  c1a1924
  
  Alexey Shvetsov committed on 16 Feb 2022 09:54:43
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.6-r1.ebuild gromacs-2020.7.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.5.ebuild gromacs-2021.9999.ebuild gromacs-2022.9999.ebuild gromacs-2022_rc1-r1.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: Add missing inherit
  bc9e12f
  
  Alexey Shvetsov committed on 16 Feb 2022 09:54:38
  
  gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild
- sci-chemistry/gromacs: Drop unused eclass
  ae68a4e
  
  Alexey Shvetsov committed on 16 Feb 2022 09:54:34
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2019.6-r2.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.6-r1.ebuild gromacs-2021.3-r1.ebuild
- sci-chemistry/gromacs: Drop non-exising blocker
  f8d08a5
  
  Alexey Shvetsov committed on 16 Feb 2022 09:54:30
  
  gromacs-2020.4-r1.ebuild gromacs-2020.6-r1.ebuild gromacs-2021.3-r1.ebuild
- sci-chemistry/gromacs: Allow to build with clang
  c870026
  
  Alexey Shvetsov committed on 16 Feb 2022 09:54:26
  
  gromacs-2022_rc1-r1.ebuild metadata.xml gromacs-2022_rc1.ebuild
Commits on Feb 14, 2022
- sci-chemistry/gromacs: Stabilize 2021.3-r1 x86, #814101
  3b60aea
  
  Jakov Smolić committed on 14 Feb 2022 10:35:12
  
  gromacs-2021.3-r1.ebuild
Commits on Feb 10, 2022
- sci-chemistry/gromacs: version bump for 2020.7
  2c54af2
  
  Alexey Shvetsov committed on 10 Feb 2022 11:13:57
  
  gromacs-2020.7.ebuild Manifest
Commits on Feb 09, 2022
- sci-chemistry/gromacs: remove unused patch
  9fe8e34
  
  Michael Mair-Keimberger authored and Conrad Kostecki committed on 9 Feb 2022 23:01:27
  
  files/gromacs-2021-nblib.patch
Commits on Feb 08, 2022
- sci-chemistry/gromacs: Cleanup 2021 versions
  9f10eb8
  
  Alexey Shvetsov committed on 8 Feb 2022 12:32:16
  
  Manifest gromacs-2021.5.ebuild gromacs-2021.9999.ebuild gromacs-2021.2-r1.ebuild gromacs-2021.4.ebuild
- sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022
  5a8b951
  
  Alexey Shvetsov committed on 8 Feb 2022 12:28:10
  
  gromacs-2022.9999.ebuild gromacs-2022_rc1.ebuild gromacs-9999.ebuild
Commits on Jan 27, 2022
- sci-chemistry/gromacs: rc1 added
  b05d963
  
  Alexey Shvetsov committed on 27 Jan 2022 16:03:24
  
  gromacs-2022_rc1.ebuild Manifest gromacs-2022_beta1-r2.ebuild
- sci-chemistry/gromacs: Version bump
  aca2065
  
  Alexey Shvetsov committed on 27 Jan 2022 16:03:24
  
  gromacs-2021.5.ebuild Manifest
Commits on Nov 09, 2021
- sci-chemistry/gromacs: version bump to 2021.4
  77fb3c9
  
  Alexey Shvetsov committed on 9 Nov 2021 07:12:15
  
  gromacs-2021.4.ebuild Manifest
Commits on Nov 07, 2021
- sci-chemistry/gromacs: fix v2019 build on newer glibc
  2cdfa60
  
  Christoph Junghans committed on 7 Nov 2021 20:12:26
  
  files/gromacs-2019.6-missing-include.patch gromacs-2019.6-r2.ebuild
Commits on Nov 04, 2021
- sci-chemistry/gromacs: needs mpi[cxx]
  1046711
  
  Sam James committed on 4 Nov 2021 20:54:07
  
  gromacs-2022_beta1-r2.ebuild gromacs-2022.9999.ebuild gromacs-9999.ebuild gromacs-2022_beta1-r1.ebuild
- sci-chemistry/gromacs: Fix deps
  99312fd
  
  Alexey Shvetsov committed on 4 Nov 2021 20:52:23
  
  gromacs-2022.9999.ebuild gromacs-2022_beta1-r1.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: Unbundle muParser
  b7247fc
  
  Alexey Shvetsov committed on 4 Nov 2021 18:02:12
  
  gromacs-2022_beta1-r1.ebuild gromacs-2022.9999.ebuild gromacs-9999.ebuild gromacs-2022_beta1.ebuild
Commits on Oct 28, 2021
- sci-chemistry/gromacs: Add 2022_beta1
  da584b9
  
  Alexey Shvetsov committed on 28 Oct 2021 16:25:09
  
  gromacs-2022.9999.ebuild gromacs-2022_beta1.ebuild Manifest gromacs-9999.ebuild
Commits on Oct 26, 2021
- sci-chemistry/gromacs: revbump for subslot operator changes
  375e3dc
  
  Sam James committed on 26 Oct 2021 07:45:45
  
  gromacs-2018.8-r1.ebuild gromacs-2019.6-r1.ebuild gromacs-2020.4-r1.ebuild gromacs-2020.6-r1.ebuild gromacs-2021.2-r1.ebuild gromacs-2021.3-r1.ebuild gromacs-2021.9999.ebuild gromacs-9999.ebuild gromacs-2018.8.ebuild gromacs-2019.6.ebuild gromacs-2020.4.ebuild gromacs-2020.6.ebuild gromacs-2021.2.ebuild gromacs-2021.3.ebuild
- sci-chemistry/gromacs: Needs to be rebuilt with lmfit soname changes
  7ad9910
  
  Pacho Ramos committed on 26 Oct 2021 07:39:39
  
  gromacs-2019.6.ebuild gromacs-2020.6.ebuild gromacs-2021.3.ebuild gromacs-2021.9999.ebuild gromacs-9999.ebuild
Commits on Oct 14, 2021
- sci-chemistry/gromacs: fix confusing indentation
  9902bd0
  
  Sam James committed on 14 Oct 2021 06:26:45
  
  gromacs-2021.3.ebuild gromacs-2021.9999.ebuild gromacs-9999.ebuild
- sci-chemistry/gromacs: fix configure with -custom-cflags
  8e60fd5
  
  Sam James committed on 14 Oct 2021 06:23:49
  
  gromacs-2021.3.ebuild gromacs-2021.9999.ebuild gromacs-9999.ebuild
Commits on Oct 06, 2021
- sci-chemistry/gromacs: Stabilize 2021.3 arm, #814101
  03e5409
  
  Sam James committed on 6 Oct 2021 23:05:49
  
  gromacs-2021.3.ebuild
- sci-chemistry/gromacs: Stabilize 2021.3 amd64, #814101
  9dd80cd
  
  Sam James committed on 6 Oct 2021 23:05:39
  
  gromacs-2021.3.ebuild
Commits on Sep 15, 2021
- sci-chemistry/gromacs: Check patches
  52a638e
  
  Alexey Shvetsov committed on 15 Sep 2021 18:23:31
  
  gromacs-2021.3.ebuild
- sci-chemistry/gromacs: version bump
  4bbea02
  
  Alexey Shvetsov committed on 15 Sep 2021 07:56:08
  
  gromacs-2021.3.ebuild Manifest
Commits on Sep 11, 2021
- **/metadata.xml: Replace http by https in DOCTYPE element
  38b155f
  
  Ulrich Müller committed on 11 Sep 2021 13:22:48