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237 robustify exciting parser (#238) install-and-test-workflow #1087: Commit f616ec4 pushed by ndaelman-hu
July 21, 2024 20:03 10m 12s develop
develop
July 21, 2024 20:03 10m 12s
Repair ruff linting in fhiaims parser install-and-test-workflow #1086: Commit 28f8c23 pushed by ndaelman-hu
July 21, 2024 18:20 9m 56s 237-robustify-exciting-parser
237-robustify-exciting-parser
July 21, 2024 18:20 9m 56s
Add support for energy_parameter_n (not completely working) install-and-test-workflow #1085: Commit ac37493 pushed by ndaelman-hu
July 19, 2024 21:53 9m 25s 237-robustify-exciting-parser
237-robustify-exciting-parser
July 19, 2024 21:53 9m 25s
Protect against missing searchE install-and-test-workflow #1084: Commit 510db6f pushed by ndaelman-hu
July 17, 2024 17:39 10m 14s 237-robustify-exciting-parser
237-robustify-exciting-parser
July 17, 2024 17:39 10m 14s
ruff fixes install-and-test-workflow #1083: Commit 002da9b pushed by ondracka
July 12, 2024 06:24 9m 29s develop
develop
July 12, 2024 06:24 9m 29s
229 problematic frequency parsing from gaussian files (#235) install-and-test-workflow #1082: Commit 97e51b0 pushed by ndaelman-hu
June 24, 2024 14:36 10m 0s develop
develop
June 24, 2024 14:36 10m 0s
Clarify units (dimensionless) of x_gaussian_normal_mode_values install-and-test-workflow #1081: Commit cf41784 pushed by ndaelman-hu
June 24, 2024 14:01 13m 33s 229-problematic-frequency-parsing-from-gaussian-files
229-problematic-frequency-parsing-from-gaussian-files
June 24, 2024 14:01 13m 33s
Update frequency parsing in Gaussian (#232) install-and-test-workflow #1080: Commit 928e933 pushed by ndaelman-hu
June 21, 2024 16:52 8m 59s develop
develop
June 21, 2024 16:52 8m 59s
- Add IR intesities and harmonic force constants (+ their dynamic units) install-and-test-workflow #1079: Commit 875ec13 pushed by ndaelman-hu
June 21, 2024 16:48 9m 9s 229-problematic-frequency-parsing-from-gaussian-files
229-problematic-frequency-parsing-from-gaussian-files
June 21, 2024 16:48 9m 9s
First extension of vibrational quantity extraction install-and-test-workflow #1078: Commit bab90b8 pushed by ndaelman-hu
June 21, 2024 08:53 9m 21s 229-problematic-frequency-parsing-from-gaussian-files
229-problematic-frequency-parsing-from-gaussian-files
June 21, 2024 08:53 9m 21s
- Add dynamic extraction of units install-and-test-workflow #1077: Commit fb4d188 pushed by ndaelman-hu
June 20, 2024 18:19 10m 18s 229-problematic-frequency-parsing-from-gaussian-files
229-problematic-frequency-parsing-from-gaussian-files
June 20, 2024 18:19 10m 18s
OpenMX: parse stress tensor install-and-test-workflow #1076: Commit ee669e6 pushed by ondracka
June 20, 2024 14:57 9m 23s openmx_stress
openmx_stress
June 20, 2024 14:57 9m 23s
Deleted tests for Wannier90 install-and-test-workflow #1075: Commit 847f5c3 pushed by JosePizarro3
June 18, 2024 11:12 6m 17s test_wannier90_basesections
test_wannier90_basesections
June 18, 2024 11:12 6m 17s
Update MANIFEST.in (#230) install-and-test-workflow #1074: Commit b3c3d74 pushed by blueraft
June 11, 2024 12:05 10m 17s develop
develop
June 11, 2024 12:05 10m 17s
Update MANIFEST.in install-and-test-workflow #1073: Commit 4c768ec pushed by blueraft
June 11, 2024 11:19 10m 11s manifest-change
manifest-change
June 11, 2024 11:19 10m 11s
Patching w2dynamics parser copy-pasting the wannier90 textparsers install-and-test-workflow #1072: Commit 8c26d4e pushed by JosePizarro3
May 30, 2024 12:20 6m 18s test_wannier90_basesections
test_wannier90_basesections
May 30, 2024 12:20 6m 18s
- Add checkpoint basis set names to basis_set_map (#226) install-and-test-workflow #1071: Commit e7d1ffe pushed by ndaelman-hu
May 29, 2024 20:19 9m 40s develop
develop
May 29, 2024 20:19 9m 40s
- Add checkpoint basis set names to basis_set_map install-and-test-workflow #1070: Commit cf1ca8f pushed by ndaelman-hu
May 29, 2024 19:21 10m 21s gauss_chkpnt
gauss_chkpnt
May 29, 2024 19:21 10m 21s
- Merge branch 'develop' of https://github.com/nomad-coe/electronic-p… install-and-test-workflow #1069: Commit ff479ec pushed by ndaelman-hu
May 29, 2024 18:50 10m 16s gauss_chkpnt_bs
gauss_chkpnt_bs
May 29, 2024 18:50 10m 16s
install-and-test-workflow install-and-test-workflow #1068: by ndaelman-hu
May 29, 2024 18:34 9m 39s gauss_chkpnt_bs
gauss_chkpnt_bs
May 29, 2024 18:34 9m 39s
Fix gaussian basis set (#223) install-and-test-workflow #1067: Commit 1adcdff pushed by ndaelman-hu
May 29, 2024 12:26 10m 24s develop
develop
May 29, 2024 12:26 10m 24s
- Fix mypy error install-and-test-workflow #1066: Commit 87afb02 pushed by ndaelman-hu
May 29, 2024 12:07 10m 27s fix-guassian
fix-guassian
May 29, 2024 12:07 10m 27s
Relocate basis set default: install-and-test-workflow #1065: Commit 8331c62 pushed by ndaelman-hu
May 29, 2024 11:45 9m 21s fix-guassian
fix-guassian
May 29, 2024 11:45 9m 21s
- Move default out of function install-and-test-workflow #1064: Commit 684c1f3 pushed by ndaelman-hu
May 29, 2024 11:22 9m 17s fix-guassian
fix-guassian
May 29, 2024 11:22 9m 17s
Linting fix install-and-test-workflow #1063: Commit 41e6112 pushed by ladinesa
May 29, 2024 10:53 9m 45s fix-gaussian
fix-gaussian
May 29, 2024 10:53 9m 45s