Release pAPRika v1.1.0 · GilsonLabUCSD/pAPRika

This release provides a number of enhancements to the paprika code and changes to the API.

Adds support for writing APR restraints to Plumed and Colvars format.
Refactoring of the Amber simulation wrapper code and expanded to include wrappers for GROMACS and NAMD.
Namespace refactoring for the align, dummy, and tleap modules (now under paprika.build).
Namespace refactoring for the OpenFF-Evaluator related modules (now under paprika.evaluator).
Enhancements to the tleap class, which includes a wrapper around InterMol for converting Amber files to other MD formats and support for solvating with the Bind3P water model.
Migrate continuous integration (CI) to Github Actions (GHA).
Minor bug fixes.

What's Changed

Update tutorials by @jeff231li in #131
Fix RTD by removing m2r package by @slochower in #132
Add support for Plumed-based restraints by @jeff231li in #133
Remove codeclimate and use lint by @jeff231li in #136
Update documentation by @jeff231li in #138
Change documentation badge by @slochower in #139
Add new utility functions by @jeff231li in #129
Refactor wrapper and add Gromacs support by @jeff231li in #140
Fixes bug in #140 where additional PDB files were suppressed by filter_template by @slochower in #143
Update README.md by @jeff231li in #144
NAMD+Colvars support and improvement for all simulation classes by @jeff231li in #145
Add a function to rotate a system around an axis by @jeff231li in #147
Fix bug with temperature setter in Analysis class by @jeff231li in #148
Tleap InterMol support by @jeff231li in #146
Set up GitHub Actions CI by @mattwthompson in #151
Fix bug in tleap when solvating a single ion. by @jeff231li in #152
Refactor Evaluator related module by @jeff231li in #153
CI update -> use miniconda v2 by @jeff231li in #154
Refactor build related modules by @jeff231li in #157
Add Bind3P as an option in TLeap module by @jeff231li in #159

Full Changelog: v1.0.4...v1.1.0