Pygen-structures

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

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.

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.

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.