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Merge branch 'test_basesections' of https://github.com/nomad-coe/elec…
install-and-test-workflow #1027: Commit 424b61f pushed by JosePizarro3
April 2, 2024 08:56 5m 17s test_basesections
April 2, 2024 08:56 5m 17s
Fix magres and add atom labels (#213)
install-and-test-workflow #1026: Commit 8220643 pushed by JosePizarro3
March 27, 2024 14:24 10m 15s develop
March 27, 2024 14:24 10m 15s
Fix imports of calculation classes
install-and-test-workflow #1025: Commit 3a9e3e7 pushed by JosePizarro3
March 27, 2024 14:06 10m 55s fix_magres_and_add_atom_labels
March 27, 2024 14:06 10m 55s
Fix testing
install-and-test-workflow #1024: Commit 9d8eba3 pushed by JosePizarro3
March 27, 2024 12:42 10m 27s fix_magres_and_add_atom_labels
March 27, 2024 12:42 10m 27s
Fix testing
install-and-test-workflow #1023: Commit 987532a pushed by JosePizarro3
March 27, 2024 10:37 10m 34s fix_magres_and_add_atom_labels
March 27, 2024 10:37 10m 34s
Added tests for magnetic_shielding.atoms
install-and-test-workflow #1022: Commit 3bafdae pushed by JosePizarro3
March 27, 2024 10:06 10m 31s fix_magres_and_add_atom_labels
March 27, 2024 10:06 10m 31s
Added comments to add extensions into data schema
install-and-test-workflow #1021: Commit b9d488a pushed by JosePizarro3
March 27, 2024 10:00 10m 1s fix_magres_and_add_atom_labels
March 27, 2024 10:00 10m 1s
Added atoms labels and indices metainfo to the output properties
install-and-test-workflow #1020: Commit 34735a5 pushed by JosePizarro3
March 26, 2024 16:44 10m 13s fix_magres_and_add_atom_labels
March 26, 2024 16:44 10m 13s
Fix nomad dependency (#211)
install-and-test-workflow #1019: Commit 51ba205 pushed by ladinesa
March 13, 2024 10:47 9m 51s develop
March 13, 2024 10:47 9m 51s
Update deps
install-and-test-workflow #1018: Commit fff4437 pushed by ladinesa
March 12, 2024 20:25 9m 50s package
March 12, 2024 20:25 9m 50s
Update molpro ref
install-and-test-workflow #1017: Commit 5a29f5b pushed by ladinesa
March 12, 2024 17:44 9m 42s package
March 12, 2024 17:44 9m 42s
Fix nomad dependency
install-and-test-workflow #1016: Commit 1a312af pushed by ladinesa
March 12, 2024 14:37 10m 31s package
March 12, 2024 14:37 10m 31s
Apply ruff (#205)
install-and-test-workflow #1015: Commit f6273dc pushed by ladinesa
March 12, 2024 14:17 10m 49s package
March 12, 2024 14:17 10m 49s
Fix mapping of orbitals to quantum_number and symbol
install-and-test-workflow #1014: Commit 9adc909 pushed by JosePizarro3
March 5, 2024 13:09 5m 14s test_basesections
March 5, 2024 13:09 5m 14s
Improved parsing definitions for new schema
install-and-test-workflow #1013: Commit 20042ca pushed by JosePizarro3
March 5, 2024 12:15 4m 56s test_basesections
March 5, 2024 12:15 4m 56s
- Add atomic charges
install-and-test-workflow #1012: Commit ebfddea pushed by ndaelman-hu
March 1, 2024 18:05 8m 12s vasp_system_charge
March 1, 2024 18:05 8m 12s
Correct ZVAL extraction
install-and-test-workflow #1011: Commit b40de47 pushed by ndaelman-hu
February 28, 2024 14:00 7m 49s vasp_system_charge
February 28, 2024 14:00 7m 49s
Apply ruff (#205)
install-and-test-workflow #1010: Commit f6273dc pushed by ndaelman-hu
February 28, 2024 13:30 8m 29s develop
February 28, 2024 13:30 8m 29s
Reapply formatting after rebasing
install-and-test-workflow #1009: Commit 5fee78e pushed by ndaelman-hu
February 28, 2024 12:08 8m 25s apply_ruff
February 28, 2024 12:08 8m 25s
Improved parsing definitions for new schema
install-and-test-workflow #1008: Commit 7a8faca pushed by JosePizarro3
February 27, 2024 14:49 6m 38s test_basesections
February 27, 2024 14:49 6m 38s
remove pyscf dep (#204)
install-and-test-workflow #1007: Commit 77920b3 pushed by blueraft
February 26, 2024 14:50 8m 26s develop
February 26, 2024 14:50 8m 26s
quantumespresso: more testing for the noncollinear case
install-and-test-workflow #1006: Commit faf97db pushed by ondracka
February 26, 2024 10:10 9m 37s develop
February 26, 2024 10:10 9m 37s
Improved parsing definitions for new schema
install-and-test-workflow #1005: Commit 17bd47e pushed by JosePizarro3
February 26, 2024 09:25 5m 10s test_basesections
February 26, 2024 09:25 5m 10s
Apply ruff format
install-and-test-workflow #1004: Commit c3d096c pushed by ndaelman-hu
February 22, 2024 19:48 8m 1s apply_ruff
February 22, 2024 19:48 8m 1s
198 cp2k fatal error getting atomic numbers (#200)
install-and-test-workflow #1003: Commit 887be8d pushed by ndaelman-hu
February 21, 2024 12:55 8m 53s develop
February 21, 2024 12:55 8m 53s