v2.0.0

Release v2.0.0

v2.0.0-beta.4

Changelog

All notable changes to this project will be documented in this file. See standard-version for commit guidelines.

2.0.0-beta.4 (2021-10-09)

Bug Fixes

• add data files to installable package (a9fdae8)
• backup forcefield directories instead of overwrite (19b4054)
• backup frame and forcefield output files (626cc3a)
• create output directory if it doesn't exist (c4694e8)
• use correct reference coordinate for virtual bead calc (a0a61f2)

v1.0.2

PyCGTOOL v1.0.2

This release is only recommended if you are unable to update to the upcoming PyCGTOOL v2

v2.0.0-beta.3

Changelog

All notable changes to this project will be documented in this file. See standard-version for commit guidelines.

2.0.0-beta.3 (2021-08-14)

Bug Fixes

• avoid bond calc and traj output when no atoms (ba0e5ab), closes #51
• catch zero volume PDB box and warn (61a5b80)
• handle empty output frames correctly (3d4b9ad), closes #51

v2.0.0-beta.2

build: bump version number to 2.0.0-beta.2

v2.0.0-beta.1

PyCGTOOL 2.0.0-beta.1 Release Notes

This is the first beta release for PyCGTOOL 2.0.0, incorporating a large number of changes across the entire codebase.

Changes

• Support for virtual sites for the Martini v3 model
• Improved calculation of circular variances for dihedral angles
• Generalised functional forms code for easier addition of more options
• Moved advanced options to the CLI and cleaned CLI arguments
• Improved GROMACS topology file parsing
• Replaced core trajectory handling with MDTraj
• Support many more formats for input / output files
• Significant performance improvements across representative test cases
• Extensive code reduction and cleaning
• Moved continuous integration to GitHub Actions

2.0.0-alpha.5

PyCGTOOL 2.0.0-alpha.5 Release Notes

This is the first public alpha release for PyCGTOOL 2.0.0, incorporating a large number of changes across the entire codebase.

Changes

• Support for virtual sites for the Martini v3 model
• Improved calculation of circular variances for dihedral angles
• Generalised functional forms code for easier addition of more options
• Moved advanced options to the CLI
• Improved GROMACS topology file parsing
• Replaced core trajectory handling with MDTraj
• Support many more formats for input / output files
• Significant performance improvements across representative test cases
• Extensive code reduction and cleaning
• Moved continuous integration to GitHub Actions

PyCGTOOL Release - 1.0.1

Bugfixes:

• GROMACS potential type ids are now written correctly to output itp files

Improvements:

• Significant (25-30%) performance improvement in membrane test case (many molecules being converted in each frame)
• More human-readable error messages to catch common mistakes in input files

PyCGTOOL Release - 1.0.0

The first release version of PyCGTOOL.