FAIRmat-NFDI / nomad-parser-plugins-simulation / 22614725947

Builds Branch Commit Type Ran Committer Via Coverage
22614725947 orca-parser Merge remote-tracking branch 'origin/develop' into orca-parser Pull #149 EBB2675 github
67.52
22354272555 refactor/idiomatic-vasp-pseudopotential-parsing Apply ruff formatting fixes from merge Pull #144 ndaelman-hu github
66.74
22353432580 develop Gromacs parse system hierarchy (#153) * Fixed Ruff complaint * Fixed failing test/skipping tests until update of test data * Added creation and parsing of system hierarchy * Fixed system hierarchy not being fully parsed, added tests/data/prote... push web-flow github
70.93
22352691604 gromacs_parse_system_hierarchy Pruned water trajectories to reduce test time Pull #153 Bernadette-Mohr github
70.93
22350708503 refactor/idiomatic-vasp-pseudopotential-parsing Move imports to module level (PLC0415 fix) Fix PLC0415 'import should be at top-level of a file' errors: - Move Quantity, TextParser, MappingTextParser imports to top of xml_parser.py - Move potcar_quantities import to top level - Move numpy and ... Pull #144 ndaelman-hu github
67.04
22350261786 gromacs_parse_system_hierarchy Added negation exeption for test data log files to gitignore Pull #153 Bernadette-Mohr github
70.93
22350283344 refactor/idiomatic-vasp-pseudopotential-parsing Fix ruff check issues (E501 line too long) Changes: - Extract POTCAR regex pattern to module-level constant - Break long log messages and comments to fit 88 char limit - Auto-format multiline function calls and annotations - Remove unused import ... Pull #144 ndaelman-hu github
67.05
22349963778 develop Fix QE parser error (#154) * resolve ruff PLC0207 by limiting split operations to one split each * tighten behavior push web-flow github
69.55
22349717127 refactor/idiomatic-vasp-pseudopotential-parsing Fix duplicate Pseudopotentials after PP_OUT merge Problem: After PP_OUT merge pass, duplicate pseudopotentials appeared (e.g., two Ac entries when only one expected). Root Cause: OUTCAR has different element ordering than vasprun.xml: - OUTCAR P... Pull #144 ndaelman-hu github
67.04
22347687198 fix-qe-ruff-error tighten behavior Pull #154 EBB2675 github
69.55
22347371163 gromacs-parser_results Gromacs parser model method (#130) * docs: Add parser testing strategy discussion paper * fixed code highlighting syntax * Added method/force field parameter parsing * removed unneccessary docs page * ForceField.contributions not added to arc... push web-flow github
69.55
22346995876 fix-qe-ruff-error resolve ruff PLC0207 by limiting split operations to one split each Pull #154 EBB2675 github
69.55
22346922543 fix-qe-ruff-error Gromacs parser model method (#130) * docs: Add parser testing strategy discussion paper * fixed code highlighting syntax * Added method/force field parameter parsing * removed unneccessary docs page * ForceField.contributions not added to arc... push web-flow github
69.55
22346576877 gromacs_parse_system_hierarchy Added negation exeption for test data log files to gitignore Pull #153 Bernadette-Mohr github
70.93
22303079563 gromacs_parse_system_hierarchy Resolved Copilot review comments. Pull #153 Bernadette-Mohr github
68.65