| Commit message (Expand) | Author | Age | Files | Lines |
* | sci-chemistry/openbabel: [QA] use tc-check-openmp correctly | ![](//www.gravatar.com/avatar/ad749c7d33947840e611b0e18be937fa?s=13&d=retro) David Seifert | 2022-05-16 | 2 | -2/+10 |
* | sci-chemistry/tinker: [QA] tc-has-openmp → tc-check-openmp | ![](//www.gravatar.com/avatar/ad749c7d33947840e611b0e18be937fa?s=13&d=retro) David Seifert | 2022-05-14 | 1 | -2/+7 |
* | sci-chemistry/gromacs: [QA] tc-has-openmp → tc-check-openmp | ![](//www.gravatar.com/avatar/ad749c7d33947840e611b0e18be937fa?s=13&d=retro) David Seifert | 2022-05-14 | 12 | -36/+33 |
* | sci-chemistry/gromacs: dropped unused eclass | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-04-28 | 2 | -2/+2 |
* | sci-chemistry/gromacs: add 2022.1 | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-04-28 | 2 | -0/+339 |
* | sci-chemistry/gelemental: add 2.0.1 | ![](//www.gravatar.com/avatar/bd7d4a4adfa53f9f0bb57eb7b45de126?s=13&d=retro) Matthias Maier | 2022-04-24 | 3 | -0/+67 |
* | sci-chemistry/openbabel: Resurect opebabel[python] | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-04-15 | 1 | -0/+104 |
* | sci-chemistry/modeller: enable py3.10 | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-04-08 | 1 | -3/+3 |
* | sci-chemistry/pymol: enable py3.10 | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-04-08 | 1 | -17/+3 |
* | sci-chemistry/openbabel-perl: Remove last-rited package | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-04-05 | 4 | -102/+0 |
* | sci-chemistry/votca-ctp: Remove last-rited package | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-03-30 | 3 | -87/+0 |
* | sci-chemistry/mm-align: treeclean | ![](//www.gravatar.com/avatar/d5972a8e23045ac76b1639bd3bb50f5c?s=13&d=retro) Jakov Smolić | 2022-03-28 | 4 | -55/+0 |
* | sci-chemistry/procheck: [QA] fix tc-get* quoting | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-03-20 | 1 | -3/+3 |
* | sci-chemistry/mustang: [QA] fix tc-get* quoting | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-03-20 | 1 | -2/+2 |
* | sci-chemistry/mopac7: [QA] fix tc-get* quoting | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-03-20 | 1 | -2/+2 |
* | sci-chemistry/moldy: [QA] fix tc-get* quoting | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-03-20 | 1 | -2/+2 |
* | sci-chemistry/gperiodic: [QA] fix tc-get* quoting | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-03-20 | 1 | -2/+2 |
* | sci-chemistry/dssp: Keyword 4.0.4 x86, #834864 | ![](//www.gravatar.com/avatar/d5972a8e23045ac76b1639bd3bb50f5c?s=13&d=retro) Jakov Smolić | 2022-03-17 | 1 | -1/+1 |
* | sci-chemistry/dssp: Bump to 4.0.4 | ![](//www.gravatar.com/avatar/62f8ca529bbf9ee9aa3c1b4bf6619d17?s=13&d=retro) Pacho Ramos | 2022-03-13 | 2 | -0/+32 |
* | sci-chemistry/openbabel: fix WhitespaceFound | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-03-10 | 2 | -3/+3 |
* | sci-chemistry/openbabel: Drop 2.4.1-r2 | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-03-07 | 4 | -268/+0 |
* | sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 x86, #834115 | ![](//www.gravatar.com/avatar/d5972a8e23045ac76b1639bd3bb50f5c?s=13&d=retro) Jakov Smolić | 2022-03-07 | 1 | -1/+1 |
* | sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 amd64, #834115 | ![](//www.gravatar.com/avatar/d5972a8e23045ac76b1639bd3bb50f5c?s=13&d=retro) Jakov Smolić | 2022-03-07 | 1 | -2/+2 |
* | sci-chemistry/tm-align: Drop 20150914 (r0) | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-03-06 | 1 | -26/+0 |
* | sci-chemistry/tm-align: x86 stable wrt bug #834302 | ![](//www.gravatar.com/avatar/ffd3ec5554c5bffa647e2bf8ae171e68?s=13&d=retro) Agostino Sarubbo | 2022-03-06 | 1 | -1/+1 |
* | sci-chemistry/tm-align: ppc64 stable wrt bug #834302 | ![](//www.gravatar.com/avatar/ffd3ec5554c5bffa647e2bf8ae171e68?s=13&d=retro) Agostino Sarubbo | 2022-03-06 | 1 | -1/+1 |
* | sci-chemistry/tm-align: amd64 stable wrt bug #834302 | ![](//www.gravatar.com/avatar/ffd3ec5554c5bffa647e2bf8ae171e68?s=13&d=retro) Agostino Sarubbo | 2022-03-06 | 1 | -1/+1 |
* | sci-chemistry/avogadro2: Drop 1.93.0 | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-03-05 | 2 | -57/+0 |
* | sci-chemistry/avogadro2: add version 1.95.1 | ![](//www.gravatar.com/avatar/1211c489de44db2f60c5b44af2648e71?s=13&d=retro) Andrew Ammerlaan | 2022-03-04 | 3 | -0/+99 |
* | sci-chemistry/votca-csg: Drop 1.5.1 | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-03-01 | 2 | -102/+0 |
* | sci-chemistry/votca-csgapps: Drop 1.5.1 | ![](//www.gravatar.com/avatar/14613e7fdf5b7bdc0425cd471de146f4?s=13&d=retro) Andreas Sturmlechner | 2022-03-01 | 2 | -33/+0 |
* | sci-chemistry/tm-align: update EAPI 6 -> 8 | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-02-27 | 1 | -0/+24 |
* | sci-chemistry/pdbmat: port to EAPI 8 | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-02-27 | 2 | -10/+11 |
* | sci-chemistry/pdbcat: port to EAPI 8 | ![](//www.gravatar.com/avatar/786f3a957bcc3a8d19160e824fc64b8e?s=13&d=retro) Sam James | 2022-02-27 | 1 | -6/+9 |
* | sci-chemistry/molsketch: add some new deps required for new 0.7.2 version | ![](//www.gravatar.com/avatar/1211c489de44db2f60c5b44af2648e71?s=13&d=retro) Andrew Ammerlaan | 2022-02-24 | 1 | -0/+2 |
* | sci-chemistry/molsketch: add version 0.7.2 | ![](//www.gravatar.com/avatar/1211c489de44db2f60c5b44af2648e71?s=13&d=retro) Andrew Ammerlaan | 2022-02-24 | 2 | -0/+38 |
* | sci-chemistry/gromacs: New release | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-02-22 | 3 | -33/+6 |
* | sci-chemistry/gromacs: Fix build for musl | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-02-21 | 3 | -0/+29 |
* | sci-chemistry/gromacs: Fix musl build (missing int64_t) for 2022 | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-02-21 | 2 | -0/+27 |
* | sci-chemistry/votca: fix python dep | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-21 | 2 | -2/+22 |
* | sci-chemistry/votca: fix deps | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 2 | -3/+3 |
* | sci-chemistry/votca: remove old | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 2 | -71/+0 |
* | sci-chemistry/votca-xtp: git version moved to sci-chemistry/votca | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 1 | -52/+0 |
* | sci-chemistry/votca-xtp: remove old | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 3 | -96/+0 |
* | sci-chemistry/votca-csg: git version moved to sci-chemistry/votca | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 1 | -86/+0 |
* | sci-chemistry/votca-csg: remove old | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 3 | -176/+0 |
* | sci-chemistry/votca-csg: fix deps | ![](//www.gravatar.com/avatar/0236898362b53f8540500626116c65cb?s=13&d=retro) Christoph Junghans | 2022-02-20 | 5 | -10/+10 |
* | sci-chemistry/molden: add version 6.9 | ![](//www.gravatar.com/avatar/1211c489de44db2f60c5b44af2648e71?s=13&d=retro) Andrew Ammerlaan | 2022-02-19 | 3 | -0/+169 |
* | sci-chemistry/gromacs: Fix misspelling | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-02-16 | 1 | -1/+1 |
* | sci-chemistry/ParmEd: Initial import | ![](//www.gravatar.com/avatar/e1fa7c8d56f69af6fa8480d5bf95fdd9?s=13&d=retro) Alexey Shvetsov | 2022-02-16 | 3 | -0/+35 |