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* sci-chemistry/gamess: fix openmp support detectionAndrew Savchenko2018-10-281-4/+1
| | | | | | | | | | | tc-has-openmp checks C compiler for openmp support. While in most cases Fortran compiler with have this support as well if C one has, we need to check Fortran compiler explicitely to be absolutely sure. fortran-2 eclass has FORTRAN_NEED_OPENMP variable for such check to be performed. Signed-off-by: Andrew Savchenko <bircoph@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/coot: ADd missing SLOTJustin Lecher2018-10-271-2/+2
| | | | | Signed-off-by: Justin Lecher <jlec@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* Drop obsolete packagesJustin Lecher2018-10-2714-435/+0
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Sort keywordsJustin Lecher2018-10-273-3/+3
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/gamess: add memory check for USE=msuccAndrew Savchenko2018-10-252-2/+14
| | | | | Signed-off-by: Andrew Savchenko <bircoph@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/gamess: remove oldAndrew Savchenko2018-10-243-540/+0
| | | | | | | Old version sources are no longer reachable. Signed-off-by: Andrew Savchenko <bircoph@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* sci-chemistry/gamess: version bumpAndrew Savchenko2018-10-244-1/+562
| | | | | | | | | | - Update for September 30, 2018 R3 release. - Add optional openmp support. - Optionally enable vb2000 and msucc solvers. MSUCC is not well tested yet and requires lots of RAM. Signed-off-by: Andrew Savchenko <bircoph@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
* drop due to broken depsJustin Lecher2018-06-215-194/+0
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/modeller: Version bumpAlexey Shvetsov2018-04-062-0/+146
| | | | Package-Manager: Portage-2.3.28, Repoman-2.3.9
* Update Manifests to new hashesJustin Lecher2017-12-1071-130/+130
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Second try to clean spaces in metadata.xmlJustin Lecher2017-11-1814-106/+106
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Consistently ident with tabsJustin Lecher2017-11-1888-524/+524
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/specView: Dropped due to missing dependencyJustin Lecher2017-11-187-370/+0
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/redcat: Drop due to unmet dependencyJustin Lecher2017-11-184-88/+0
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/chemBuild: Dropped due to unmet dependenciesJustin Lecher2017-11-186-188/+0
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/acpype: Move from treeAlexey Shvetsov2017-06-163-0/+42
| | | | Package-Manager: Portage-2.3.6, Repoman-2.3.2
* Cleanup remote IDsJustin Lecher2017-04-3014-17/+14
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Update remote idsJustin Lecher2017-04-291-1/+4
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/xplor-nih: Drop obsolete ncurses versionJustin Lecher2017-03-261-6/+3
| | | | | Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/phenix-bin: Drop obsolete ncurses versionJustin Lecher2017-03-263-133/+3
| | | | | | | Drop old Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/nmrpipe: Drop obsolete ncurses versionJustin Lecher2017-03-262-7/+4
| | | | | Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/nwchem: QA drop CVS left overJustin Lecher2017-02-251-2/+1
| | | | | Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Drop leftover from CVS in HEADERJustin Lecher2017-02-25108-108/+0
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Drop quoting form EAPIJustin Lecher2017-02-052-2/+2
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Drop all non *86 KEYWORDSJustin Lecher2017-02-052-2/+2
| | | | | | | I heavily doubt we are supporting any other architecture. If I am wrong, please file a bug and I will add back the KEYWORDS Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Shorten all DESCRIPTION to <80 charsJustin Lecher2017-02-0511-11/+11
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/ball: QA fixesJustin Lecher2017-01-291-3/+3
| | | | | | | | Bump to EAPI 6 add slot operator Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/erkale: QA fixesJustin Lecher2017-01-291-3/+4
| | | | | | | | Add missing subslot operator add missing virtual/pkgconfig Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/mgltools-opengltk: QA fixesJustin Lecher2017-01-291-3/+3
| | | | | | | Add slot operator Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/wxmacmolplt: QA fixesJustin Lecher2017-01-294-144/+4
| | | | | | | | | BUMP EAPI to 6 Add missing subslot operator Drop old Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Drop old packageJustin Lecher2017-01-129-436/+0
| | | | | | Requires gtk:1 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/gamess: Update install infoAlexey Shvetsov2016-11-291-0/+4
| | | | Package-Manager: portage-2.3.0
* sci-chemistry/gamess: Update gamess version. Clean old onesAlexey Shvetsov2016-11-295-589/+43
| | | | Package-Manager: portage-2.3.0
* sci-chemistry/chimera-bin: Version bumpAlexey Shvetsov2016-11-113-102/+5
| | | | | | Clean old ones Package-Manager: portage-2.3.0
* sci-chemistry/modeller: Drop obsolete Python implJustin Lecher2016-10-291-4/+3
| | | | | | | Bump EAPI Package-Manager: portage-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
* Bulk fix of obsolete python versionsJustin Lecher2016-10-281-1/+1
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/votca-csg: moved to gx86Christoph Junghans2016-07-142-130/+0
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* sci-chemistry/votca-csgapps: moved to gx86Christoph Junghans2016-07-142-44/+0
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* sci-chemistry/gromacs: moved to gx86Christoph Junghans2016-07-139-1687/+0
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* sci-chemistry/gromacs: Add 2016 RC1Alexey Shvetsov2016-07-115-13/+278
| | | | Package-Manager: portage-2.3.0
* sci-chemistry/gromacs: Add myself as maintainerAlexey Shvetsov2016-07-111-0/+4
| | | | Package-Manager: portage-2.3.0
* sci-chemistry/gromacs: Add live version for 2016 releaseAlexey Shvetsov2016-07-112-2/+269
| | | | Package-Manager: portage-2.3.0
* sci-chemistry/erkale: Move use() call to local scopeJustin Lecher2016-07-021-2/+2
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/gamess: Version bumpAlexey Shvetsov2016-05-263-0/+538
| | | | | | BugID #439908 Package-Manager: portage-2.3.0_rc1
* sci-chemistry/nwchem version bumped to 6.6 with minor ebuild improvements; ↵Honza Macháček2016-03-303-0/+305
| | | | | | Infiniband support should compile, source patched to allow unique names for all atoms Package-Manager: portage-2.2.27
* sci-chemistry/nwchem: Fix build with blas and lapackAlexey Shvetsov2016-03-231-2/+2
| | | | Package-Manager: portage-2.2.28
* sci-chemistry/gromacs: fied EAPI=6 buildChristoph Junghans2016-03-134-35/+35
| | | | Package-Manager: portage-2.2.26
* Fix invalid metadata.xml syntaxJustin Lecher2016-03-062-13/+1
| | | | Signed-off-by: Justin Lecher <jlec@gentoo.org>
* sci-chemistry/ambertools: Bump to EAPI=6, cleanupReinis Danne2016-02-192-37/+50
| | | | | | | - Remove unused eclass imports - Fix symlink creation - Declare loop variable local - Use proper functions for library installation
* sci-chemistry/ambertools: Version bump to 15Reinis Danne2016-02-199-0/+2868
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