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* 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/openbabel: Drop 2.4.1-r1Andreas Sturmlechner2021-11-073-130/+0
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/dssp: Drop oldPacho Ramos2021-11-063-79/+0
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: gromacs-2022 will support dssp-4Pacho Ramos2021-11-061-1/+1
| | | | | Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@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/pymol: drop 2.4.0-r1David Seifert2021-10-243-151/+0
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/cluster: Port to EAPI 8Jakov Smolić2021-10-211-9/+10
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/chemex: Drop oldPacho Ramos2021-10-192-41/+0
| | | | | Package-Manager: Portage-3.0.24, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: Version bumpPacho Ramos2021-10-192-0/+47
| | | | | Package-Manager: Portage-3.0.24, 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/dssp: Keyword 4.0.1_p20210831 x86, #811417Sam James2021-10-101-1/+1
| | | | 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/dssp: x86 stable wrt bug #816123Agostino Sarubbo2021-10-051-1/+1
| | | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/dssp: amd64 stable wrt bug #816123Agostino Sarubbo2021-10-041-1/+1
| | | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/dssp: Bump to 4.0.3Pacho Ramos2021-10-032-0/+32
| | | | | Package-Manager: Portage-3.0.24, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: Version bumpPacho Ramos2021-09-262-0/+44
| | | | | | | Closes: https://bugs.gentoo.org/809764 Closes: https://bugs.gentoo.org/809761 Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/votca-xtp: version bumpChristoph Junghans2021-09-192-0/+52
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: version bumpChristoph Junghans2021-09-192-0/+89
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@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>
* sci-chemistry/mdtraj: Fix DISTUTILS_USE_SETUPTOOLSJakov Smolić2021-09-131-2/+1
| | | | | Closes: https://bugs.gentoo.org/809767 Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* **/metadata.xml: Replace http by https in DOCTYPE elementUlrich Müller2021-09-1165-65/+65
| | | | | Bug: https://bugs.gentoo.org/552720 Signed-off-by: Ulrich Müller <ulm@gentoo.org>
* sci-chemistry/dssp: Bump to 3.0.11Pacho Ramos2021-09-022-0/+43
| | | | | | | | | | It is the latest version that seems to work with gmx do_dssp from my tests, also the one packaged in Fedora currently Closes: https://bugs.gentoo.org/802417 Closes: https://bugs.gentoo.org/808669 Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: Needs boost with zlib and bzip2 supportPacho Ramos2021-09-021-1/+1
| | | | | | Closes: https://bugs.gentoo.org/802417 Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: Needs boost with zlib and bzip2Pacho Ramos2021-09-021-1/+1
| | | | | Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: Fix boost compat for dssp-2Pacho Ramos2021-09-022-0/+42
| | | | | | | | | dssp-2 is still needed by gromacs, try to keep it whenever possible then Closes: https://bugs.gentoo.org/802417 Closes: https://bugs.gentoo.org/808669 Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: Bump to 4.0.1Pacho Ramos2021-09-022-0/+34
| | | | | | | | Closes: https://bugs.gentoo.org/679142 Closes: https://bugs.gentoo.org/802417 Closes: https://bugs.gentoo.org/808669 Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: Take the packagePacho Ramos2021-09-021-4/+3
| | | | | | | I use it a lot from gromacs Package-Manager: Portage-3.0.22, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/mars: Remove last-rited packageJakov Smolić2021-08-303-52/+0
| | | | Signed-off-by: Jakov Smolić <jsmolic@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/bodr: Port to EAPI 8Jakov Smolic2021-08-141-11/+4
| | | | | | Closes: https://github.com/gentoo/gentoo/pull/21980 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/easychem: Port to EAPI 8Jakov Smolic2021-08-141-8/+12
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/mustang: Port to EAPI 8Jakov Smolic2021-08-142-10/+5
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/mopac7: Port to EAPI 8Jakov Smolic2021-08-141-7/+10
| | | | | | Closes: https://bugs.gentoo.org/454896 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/theseus: Port to EAPI 8Jakov Smolic2021-08-141-13/+15
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: workaround build failure with GCC 11Sam James2021-07-271-1/+4
| | | | | Closes: https://bugs.gentoo.org/790023 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-xtp: version bumpChristoph Junghans2021-07-183-0/+53
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: version bumpChristoph Junghans2021-07-182-0/+89
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/vmd: PYTHON_MULTI_USEDEP -> PYTHON_USEDEPDavid Seifert2021-07-171-2/+2
| | | | Signed-off-by: David Seifert <soap@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/chemex: PYTHON_MULTI_USEDEP -> PYTHON_USEDEPDavid Seifert2021-07-171-7/+7
| | | | Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Drop oldPacho Ramos2021-07-082-72/+0
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Version bumpPacho Ramos2021-07-082-0/+72
| | | | | Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Pacho Ramos <pacho@gentoo.org>