pygen-structures - 0.2.5

Version 0.2.5

Fixed a bug which caused reading files to fail on Windows systems. (#11)

Changelog

• Changed all file operations to use the utf-8 encoding explicitly.

Contributors

avanteijlingen thesketh

Scientific Software - Peer-reviewed - Python
Published by thesketh almost 6 years ago

pygen-structures - 0.2.4

Version 0.2.4

Changelog

• Trying to create molecules with segids > 4 characters now produces a warning.
• Updates to correct issues in doc strings for some classes.

Known issues:

• Structure does not respect fixed atom coordinates.

Scientific Software - Peer-reviewed - Python
Published by thesketh about 6 years ago

pygen-structures - 0.2.3

Version 0.2.3

Changelog

• Updates to tests (coverage ~91%)
• Updated README
• Added CI and codecov
• Bug fixed in Structure (wrong default type for fixed_atoms)

Known issues: - Structure does not respect fixed atom coordinates.

Scientific Software - Peer-reviewed - Python
Published by thesketh about 6 years ago

pygen-structures - 0.2.2

Version 0.2.2

Release for JOSS submission! First production-ready version. Still working on implementing the full psfgen functionality, but we'll get there. See paper.md and README.md for details.

Changelog

• Significant project structure updated to allow for proper packaging.
• Documentation added
• First unit tests
• Convenience functions load_charmm_dir, sequence to mol and code_to_mol added.
• Pip installable with pip install pygen-structures

Known issues: - Structure does not respect fixed atom coordinates.

Scientific Software - Peer-reviewed - Python
Published by thesketh about 6 years ago