v0.4.0-alpha.2

• Migrate to GitHub Actions by @emarinri in #108
• Exception raised when attempting successive checkpoint restarts by @emarinri in #113

0.4.0-alpha.1

Use GMSO to generate MCFs.

The mosdef_cassandra.System object can now take in gmso.Topology to define per-species force fields, which are used to generate MCFs.

The current version of mosdef_cassandra uses parmed.Structure as a holder of the system information and does a number of checks and modifications to this information. This version essentially transforms a GMSOs to parmed.Structure. At MCF writing-time, the modified parmed.Structure is then transformed back to GMSO and then use the write_mcf of this package. Thus, this version relies heavily on the GMSO's to_parmed and from_parmed converters.

0.3.2

Fixes box size being multiplied by 10 if runners were inside a loop. See #104 and #107

0.3.1

Fix to account for breaking change in mbuild.Box class. See PR #102.

0.3.0

Features:

• Modify restart function to not require System or MoveSet (#91)
• Add constrainmol package to fix incorrect bond lengths (#88)
• Update GCMC adsorption example to load from CIF (#85)
• Switch install to conda-forge exclusive (#94)

Bugfixes:

• Fix version dunder so version number is updated and written correctly in .inp files (#92)
• Add error message if - is used in run_name (#93)
• Drop support for Python 3.6

0.2.3

Hotfix patch release for #84.

0.2.2

Patch release adds preliminary support for the fixed angle style.

0.2.1

Bug fixes:

• General fixes around unyt addition (#73)
• Make unyt checking more robust (#73)
• Bug fixes around restricted insertions (#71)

0.2.0

New features:

• Renames Moves to MoveSet (PR #61)
• Adds unyt integration (PR #51)
• Updates some of the moves attribute names (PR #57)
• Moves CBMC selections into MoveSet (PR #59)
• Adds support for restricted insertions (PR #47)
• Adds basic analysis module (PR #62)
• Overwrite=True by default for generating PDB file (PR #55)

Bug fixes:

• Catches Cassandra failures and throws exception (PR #54)
• Prevents some edits to MoveSet (PR #52)
• Fixes to MoveSet.print() formatting (PR #55)

0.1.1

Patch release: Update setup.py and requirements.txt