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added interaction groupings to gromacs parser install-and-test-workflow #307: Commit 7a7cfd3 pushed by JFRudzinski
October 30, 2023 21:14 5m 31s 72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps
72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps
October 30, 2023 21:14 5m 31s
added tests for global bond_list install-and-test-workflow #306: Commit f3bdb7a pushed by JFRudzinski
October 30, 2023 20:58 4m 40s 72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps
72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps
October 30, 2023 20:58 4m 40s
Merge pull request #70 from nomad-coe/mdanalysis-cleanup install-and-test-workflow #305: Commit 33ae2ef pushed by JFRudzinski
October 30, 2023 15:35 8m 36s 72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps
72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps
October 30, 2023 15:35 8m 36s
added back MDParser class install-and-test-workflow #304: Commit 0c54406 pushed by JFRudzinski
October 30, 2023 15:13 4m 11s 49-add-support-for-h5md-files
49-add-support-for-h5md-files
October 30, 2023 15:13 4m 11s
finished basic workflow results parsing install-and-test-workflow #303: Commit 5e05420 pushed by JFRudzinski
October 30, 2023 14:42 5m 4s 49-add-support-for-h5md-files
49-add-support-for-h5md-files
October 30, 2023 14:42 5m 4s
finished basic workflow results parsing install-and-test-workflow #302: Commit 06e6473 pushed by JFRudzinski
October 23, 2023 13:23 3m 52s 49-add-support-for-h5md-files
49-add-support-for-h5md-files
October 23, 2023 13:23 3m 52s
comment install-and-test-workflow #301: Commit 51aae7d pushed by JFRudzinski
October 23, 2023 12:09 4m 45s 49-add-support-for-h5md-files
49-add-support-for-h5md-files
October 23, 2023 12:09 4m 45s
Merge pull request #70 from nomad-coe/mdanalysis-cleanup install-and-test-workflow #300: Commit 33ae2ef pushed by ladinesa
October 17, 2023 14:10 9m 27s develop
develop
October 17, 2023 14:10 9m 27s
Merge pull request #62 from nomad-coe/add-calculation-time install-and-test-workflow #299: Commit a3a33dd pushed by ladinesa
October 16, 2023 15:56 7m 4s develop
develop
October 16, 2023 15:56 7m 4s
Linting fix install-and-test-workflow #298: Commit a1d76c2 pushed by ladinesa
October 16, 2023 13:10 7m 0s add-calculation-time
add-calculation-time
October 16, 2023 13:10 7m 0s
Implement clean up function for mdanalysis install-and-test-workflow #297: Commit 689317e pushed by ladinesa
October 16, 2023 12:57 8m 35s mdanalysis-cleanup
mdanalysis-cleanup
October 16, 2023 12:57 8m 35s
Minor fix to asap parser from file parser refactor install-and-test-workflow #296: Commit 2a2b64e pushed by ladinesa
October 1, 2023 10:53 7m 51s develop
develop
October 1, 2023 10:53 7m 51s
Merge pull request #69 from nomad-coe/68-mdanalysis-element-fix install-and-test-workflow #295: Commit 552d57f pushed by ladinesa
September 27, 2023 12:31 7m 43s develop
develop
September 27, 2023 12:31 7m 43s
Fix element name in mdanalysis install-and-test-workflow #294: Commit 4fac2b8 pushed by ladinesa
September 27, 2023 12:15 8m 4s 68-mdanalysis-element-fix
68-mdanalysis-element-fix
September 27, 2023 12:15 8m 4s
Linting fix install-and-test-workflow #293: Commit 57c9621 pushed by ladinesa
September 26, 2023 15:48 5m 41s add-calculation-time
add-calculation-time
September 26, 2023 15:48 5m 41s
Added tests and fixes install-and-test-workflow #292: Commit 43f8dfa pushed by ladinesa
September 22, 2023 14:07 4m 46s add-calculation-time
add-calculation-time
September 22, 2023 14:07 4m 46s
Merge pull request #67 from nomad-coe/fix-gromacs install-and-test-workflow #291: Commit 3bdebba pushed by ladinesa
September 21, 2023 08:44 9m 4s develop
develop
September 21, 2023 08:44 9m 4s
Fix system_ref in gromacs install-and-test-workflow #290: Commit d6b9609 pushed by ladinesa
September 20, 2023 15:49 7m 52s fix-gromacs
fix-gromacs
September 20, 2023 15:49 7m 52s
Merge pull request #65 from nomad-coe/64-update-gromacs-and-lammps-fo… install-and-test-workflow #289: Commit 896c378 pushed by JFRudzinski
September 18, 2023 12:14 9m 47s develop
develop
September 18, 2023 12:14 9m 47s
updated gromacs and lammps tests install-and-test-workflow #288: Commit 34cd8b3 pushed by JFRudzinski
September 18, 2023 08:59 10m 13s 64-update-gromacs-and-lammps-for-new-thermostat-and-barostat-metainfo
64-update-gromacs-and-lammps-for-new-thermostat-and-barostat-metainfo
September 18, 2023 08:59 10m 13s
Merge pull request #59 from nomad-coe/32-md-parsers-superclass install-and-test-workflow #287: Commit 4d38bf4 pushed by JFRudzinski
September 18, 2023 08:48 7m 29s 64-update-gromacs-and-lammps-for-new-thermostat-and-barostat-metainfo
64-update-gromacs-and-lammps-for-new-thermostat-and-barostat-metainfo
September 18, 2023 08:48 7m 29s
saving changes install-and-test-workflow #286: Commit c65f70f pushed by JFRudzinski
September 18, 2023 08:02 4m 18s 49-add-support-for-h5md-files
49-add-support-for-h5md-files
September 18, 2023 08:02 4m 18s
Disable several test temporarily install-and-test-workflow #285: Commit 1ff10e4 pushed by ladinesa
September 13, 2023 18:35 7m 21s add-calculation-time
add-calculation-time
September 13, 2023 18:35 7m 21s
Correct time in gulp install-and-test-workflow #284: Commit 20e2456 pushed by ladinesa
September 13, 2023 18:18 8m 9s add-calculation-time
add-calculation-time
September 13, 2023 18:18 8m 9s
fixed missing TBModel install-and-test-workflow #283: Commit 5511dec pushed by mohammadnakhaee
August 24, 2023 13:00 4m 35s xTBFixes
xTBFixes
August 24, 2023 13:00 4m 35s
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