nomad-parser-plugins-atomistic - v1.0.8

What's Changed

• Upgrade ase by @blueraft in https://github.com/nomad-coe/atomistic-parsers/pull/161

Full Changelog: https://github.com/nomad-coe/atomistic-parsers/compare/v1.0.7...v1.0.8

- Python
Published by ladinesa 7 months ago

nomad-parser-plugins-atomistic - v1.0.7

What's Changed

• Add single point workflow by @ladinesa in https://github.com/nomad-coe/atomistic-parsers/pull/155
• Optimize xvg parser by @ladinesa in https://github.com/nomad-coe/atomistic-parsers/pull/158

Full Changelog: https://github.com/nomad-coe/atomistic-parsers/compare/v1.0.6...v1.0.7

- Python
Published by ladinesa 9 months ago

nomad-parser-plugins-atomistic - v1.0.6

What's Changed

• Fix np.dot on pint by @ladinesa in https://github.com/nomad-coe/atomistic-parsers/pull/152
• Remove nptyping by @ladinesa in https://github.com/nomad-coe/atomistic-parsers/pull/154

Full Changelog: https://github.com/nomad-coe/atomistic-parsers/compare/v1.0.5...v1.0.6

- Python
Published by ladinesa 12 months ago

nomad-parser-plugins-atomistic - v1.0.5

What's Changed

• Remove unused pytest-timeout dependency by @blueraft in https://github.com/nomad-coe/atomistic-parsers/pull/147
• Update README.md by @JFRudzinski in https://github.com/nomad-coe/atomistic-parsers/pull/149
• Update deps by @ladinesa in https://github.com/nomad-coe/atomistic-parsers/pull/151

Full Changelog: https://github.com/nomad-coe/atomistic-parsers/compare/v1.0.4...v1.0.5

- Python
Published by ladinesa 12 months ago

nomad-parser-plugins-atomistic - v1.0.4

What's Changed

• update pydantic by @blueraft in https://github.com/nomad-coe/atomistic-parsers/pull/143

Full Changelog: https://github.com/nomad-coe/atomistic-parsers/compare/v1.0.3...v1.0.4

- Python
Published by ladinesa about 1 year ago

nomad-parser-plugins-atomistic - v1.0.3

What's Changed

Major changes

Minor changes

Patches

• fixed problematic parsing of traj files from ase in #140
  
• updated MDAnalysis version in #138
• updated other dependencies in #137
• updated typing-extension in #136
• updated citation info in #135

Full Changelog: https://github.com/nomad-coe/atomistic-parsers/compare/v1.0.2...v1.0.3

- Python
Published by JFRudzinski about 1 year ago

nomad-parser-plugins-atomistic - Zenodo publish

- Python
Published by JFRudzinski over 1 year ago

nomad-parser-plugins-atomistic - Improved Input Parsing

• new str_to_input_parameters() function for more complete log parsing
• restricted MDAnalysis and Gromacs versions for tpr parsing (MDAnalysis == 2.x.x, Gromacs != 2024.x)

- Python
Published by JFRudzinski over 1 year ago

nomad-parser-plugins-atomistic - Initial release

- Python
Published by ladinesa over 1 year ago