summaryrefslogtreecommitdiff
Commit message (Expand)AuthorAgeFilesLines
* sci-chemistry/povscript+: treecleanJakov Smolić2022-02-124-83/+0
* sci-chemistry/gromacs: version bump for 2020.7Alexey Shvetsov2022-02-102-0/+355
* sci-chemistry/molscript: treecleanJakov Smolić2022-02-108-221/+0
* sci-chemistry/gromacs: remove unused patchMichael Mair-Keimberger2022-02-101-53/+0
* sci-chemistry/gromacs: Cleanup 2021 versionsAlexey Shvetsov2022-02-085-727/+3
* sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022Alexey Shvetsov2022-02-083-94/+10
* sci-chemistry/mpqc: fix build system and MPIDavid Seifert2022-01-292-24/+61
* sci-chemistry/gromacs: rc1 addedAlexey Shvetsov2022-01-272-5/+5
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2022-01-272-0/+359
* sci-chemistry/votca: version bumpChristoph Junghans2022-01-152-0/+71
* sci-chemistry/MDAnalysis: add py 3.10Alexey Shvetsov2022-01-131-2/+2
* sci-chemistry/GromacsWrapper: Drop eutils.eclassAlexey Shvetsov2022-01-131-1/+1
* sci-chemistry/GromacsWrapper: Add py 3.10Alexey Shvetsov2022-01-131-2/+2
* sci-chemistry/autodock_vina: remove useless <use> descriptionDavid Seifert2022-01-081-7/+0
* sci-chemistry/mdtraj: add missing test depAndrew Ammerlaan2021-12-291-0/+1
* sci-chemistry/mdtraj: add version 1.9.7, enable py3.10, fix testsAndrew Ammerlaan2021-12-282-0/+42
* sci-chemistry/MDAnalysis: add version 2.0.0, enable py3.10Andrew Ammerlaan2021-12-282-0/+38
* sci-chemistry/votca: initial importChristoph Junghans2021-12-164-0/+159
* sci-chemistry/gnome-chemistry-utils: Drop oldPacho Ramos2021-12-161-74/+0
* sci-chemistry/gnome-chemistry-utils: Fix compat with openbabelPacho Ramos2021-12-161-0/+76
* sci-chemistry/openbabel: bump EAPI=8, add python310Andrew Ammerlaan2021-12-152-4/+4
* sci-chemistry/openbabel: Bump openbabel-3.1.1_p20210225Peter Levine2021-12-152-0/+273
* sci-chemistry/openbabel: Add openbabel-9999Peter Levine2021-12-154-0/+381
* sci-chemistry/probe: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-1/+1
* sci-chemistry/mopac7: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-1/+1
* sci-chemistry/molscript: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-1/+1
* sci-chemistry/molmol: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-2/+2
* sci-chemistry/moldy: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-2/+2
* sci-chemistry/tm-align: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-2/+2
* sci-chemistry/dssp: Stabilize 3.0.11 amd64, #823826Jakov Smolić2021-11-161-1/+1
* sci-chemistry/dssp: x86 stable wrt bug #823826Agostino Sarubbo2021-11-161-1/+1
* sci-chemistry/dssp: don't run useless (for downstream) cppcheck testSam James2021-11-161-1/+2
* sci-chemistry/chemex: Update tests handlingPacho Ramos2021-11-121-1/+1
* sci-chemistry/chemex: Drop oldPacho Ramos2021-11-113-91/+0
* sci-chemistry/chemex: Version bumpPacho Ramos2021-11-112-0/+47
* sci-chemistry/vmd: Bump to alpha55Pacho Ramos2021-11-112-0/+270
* sci-chemistry/gromacs: version bump to 2021.4Alexey Shvetsov2021-11-092-0/+359
* sci-chemistry/gromacs: fix v2019 build on newer glibcChristoph Junghans2021-11-072-0/+293
* sci-chemistry/openbabel: Drop 2.4.1-r1Andreas Sturmlechner2021-11-073-130/+0
* sci-chemistry/dssp: Drop oldPacho Ramos2021-11-063-79/+0
* sci-chemistry/dssp: gromacs-2022 will support dssp-4Pacho Ramos2021-11-061-1/+1
* sci-chemistry/gromacs: needs mpi[cxx]Sam James2021-11-043-3/+3
* sci-chemistry/gromacs: Fix depsAlexey Shvetsov2021-11-043-3/+3
* sci-chemistry/gromacs: Unbundle muParserAlexey Shvetsov2021-11-043-30/+27
* sci-chemistry/gromacs: Add 2022_beta1Alexey Shvetsov2021-10-284-11/+708
* sci-chemistry/gromacs: revbump for subslot operator changesSam James2021-10-268-12/+12
* sci-chemistry/gromacs: Needs to be rebuilt with lmfit soname changesPacho Ramos2021-10-265-7/+7
* sci-chemistry/pymol: drop 2.4.0-r1David Seifert2021-10-243-151/+0
* sci-chemistry/cluster: Port to EAPI 8Jakov Smolić2021-10-211-9/+10
* sci-chemistry/chemex: Drop oldPacho Ramos2021-10-192-41/+0