nomad-schema-plugin-simulation-workflow - v1.0.9

What's Changed

• Remov NDArray by @ladinesa in https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/pull/47
• Temporarily disable test by @ladinesa in https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/pull/48

Full Changelog: https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/compare/v1.0.8...v1.0.9

- Python
Published by ladinesa 12 months ago

nomad-schema-plugin-simulation-workflow - v1.0.8

What's Changed

Major changes

Minor changes

Patches

• added support for dissipative particle dynamics thermostat in MD params in https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/pull/45

Full Changelog: https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/compare/v1.0.7...v1.0.8

- Python
Published by JFRudzinski about 1 year ago

nomad-schema-plugin-simulation-workflow - v1.0.7

What's Changed

Major changes

Minor changes

Patches

• another refinement of MDAnalysis versions in #42
  
• improved checks for calculating rdfs and msds during MD normalization in #44

Full Changelog: https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/compare/v1.0.6...v1.0.7

- Python
Published by JFRudzinski about 1 year ago

nomad-schema-plugin-simulation-workflow - v1.0.6

What's Changed

Major changes

Minor changes

Patches

• update to MDAnalysis versions in #36 and #41
  
• fixed hompage typo in toml in #35
• further fix/bump of dependencies in #40

Full Changelog: https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/compare/v1.0.5...v1.0.6

- Python
Published by JFRudzinski about 1 year ago

nomad-schema-plugin-simulation-workflow - v1.0.5

What's Changed

Major changes

Minor changes

Patches

• bumped dev dependencies in https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/pull/32

Full Changelog: https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow/compare/v1.0.4...v1.0.5

- Python
Published by JFRudzinski over 1 year ago

nomad-schema-plugin-simulation-workflow - publish to Zenodo ext

- Python
Published by JFRudzinski over 1 year ago

nomad-schema-plugin-simulation-workflow - publish to Zenodo

- Python
Published by JFRudzinski over 1 year ago

nomad-schema-plugin-simulation-workflow - extend MD method schema

• added support for shear-flow MD parameters

- Python
Published by JFRudzinski over 1 year ago

nomad-schema-plugin-simulation-workflow - Fix release

- Python
Published by ladinesa over 1 year ago

nomad-schema-plugin-simulation-workflow - Initial release

- Python
Published by ladinesa over 1 year ago