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path: root/sci-chemistry
Commit message (Expand)AuthorAgeFilesLines
* sci-chemistry/openbabel: [QA] use tc-check-openmp correctlyDavid Seifert2022-05-162-2/+10
* sci-chemistry/tinker: [QA] tc-has-openmp → tc-check-openmpDavid Seifert2022-05-141-2/+7
* sci-chemistry/gromacs: [QA] tc-has-openmp → tc-check-openmpDavid Seifert2022-05-1412-36/+33
* sci-chemistry/gromacs: dropped unused eclassAlexey Shvetsov2022-04-282-2/+2
* sci-chemistry/gromacs: add 2022.1Alexey Shvetsov2022-04-282-0/+339
* sci-chemistry/gelemental: add 2.0.1Matthias Maier2022-04-243-0/+67
* sci-chemistry/openbabel: Resurect opebabel[python]Alexey Shvetsov2022-04-151-0/+104
* sci-chemistry/modeller: enable py3.10Alexey Shvetsov2022-04-081-3/+3
* sci-chemistry/pymol: enable py3.10Alexey Shvetsov2022-04-081-17/+3
* sci-chemistry/openbabel-perl: Remove last-rited packageAndreas Sturmlechner2022-04-054-102/+0
* sci-chemistry/votca-ctp: Remove last-rited packageAndreas Sturmlechner2022-03-303-87/+0
* sci-chemistry/mm-align: treecleanJakov Smolić2022-03-284-55/+0
* sci-chemistry/procheck: [QA] fix tc-get* quotingSam James2022-03-201-3/+3
* sci-chemistry/mustang: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
* sci-chemistry/mopac7: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
* sci-chemistry/moldy: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
* sci-chemistry/gperiodic: [QA] fix tc-get* quotingSam James2022-03-201-2/+2
* sci-chemistry/dssp: Keyword 4.0.4 x86, #834864Jakov Smolić2022-03-171-1/+1
* sci-chemistry/dssp: Bump to 4.0.4Pacho Ramos2022-03-132-0/+32
* sci-chemistry/openbabel: fix WhitespaceFoundSam James2022-03-102-3/+3
* sci-chemistry/openbabel: Drop 2.4.1-r2Andreas Sturmlechner2022-03-074-268/+0
* sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 x86, #834115Jakov Smolić2022-03-071-1/+1
* sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 amd64, #834115Jakov Smolić2022-03-071-2/+2
* sci-chemistry/tm-align: Drop 20150914 (r0)Andreas Sturmlechner2022-03-061-26/+0
* sci-chemistry/tm-align: x86 stable wrt bug #834302Agostino Sarubbo2022-03-061-1/+1
* sci-chemistry/tm-align: ppc64 stable wrt bug #834302Agostino Sarubbo2022-03-061-1/+1
* sci-chemistry/tm-align: amd64 stable wrt bug #834302Agostino Sarubbo2022-03-061-1/+1
* sci-chemistry/avogadro2: Drop 1.93.0Andreas Sturmlechner2022-03-052-57/+0
* sci-chemistry/avogadro2: add version 1.95.1Andrew Ammerlaan2022-03-043-0/+99
* sci-chemistry/votca-csg: Drop 1.5.1Andreas Sturmlechner2022-03-012-102/+0
* sci-chemistry/votca-csgapps: Drop 1.5.1Andreas Sturmlechner2022-03-012-33/+0
* sci-chemistry/tm-align: update EAPI 6 -> 8Sam James2022-02-271-0/+24
* sci-chemistry/pdbmat: port to EAPI 8Sam James2022-02-272-10/+11
* sci-chemistry/pdbcat: port to EAPI 8Sam James2022-02-271-6/+9
* sci-chemistry/molsketch: add some new deps required for new 0.7.2 versionAndrew Ammerlaan2022-02-241-0/+2
* sci-chemistry/molsketch: add version 0.7.2Andrew Ammerlaan2022-02-242-0/+38
* sci-chemistry/gromacs: New releaseAlexey Shvetsov2022-02-223-33/+6
* sci-chemistry/gromacs: Fix build for muslAlexey Shvetsov2022-02-213-0/+29
* sci-chemistry/gromacs: Fix musl build (missing int64_t) for 2022Alexey Shvetsov2022-02-212-0/+27
* sci-chemistry/votca: fix python depChristoph Junghans2022-02-212-2/+22
* sci-chemistry/votca: fix depsChristoph Junghans2022-02-202-3/+3
* sci-chemistry/votca: remove oldChristoph Junghans2022-02-202-71/+0
* sci-chemistry/votca-xtp: git version moved to sci-chemistry/votcaChristoph Junghans2022-02-201-52/+0
* sci-chemistry/votca-xtp: remove oldChristoph Junghans2022-02-203-96/+0
* sci-chemistry/votca-csg: git version moved to sci-chemistry/votcaChristoph Junghans2022-02-201-86/+0
* sci-chemistry/votca-csg: remove oldChristoph Junghans2022-02-203-176/+0
* sci-chemistry/votca-csg: fix depsChristoph Junghans2022-02-205-10/+10
* sci-chemistry/molden: add version 6.9Andrew Ammerlaan2022-02-193-0/+169
* sci-chemistry/gromacs: Fix misspellingAlexey Shvetsov2022-02-161-1/+1
* sci-chemistry/ParmEd: Initial importAlexey Shvetsov2022-02-163-0/+35