Published February 22, 2022
| Version 0.11.0
Software
Open
mosdef-hub/foyer: Foyer 0.11.0
Authors/Creators
- Christoph Klein1
- Matt Thompson
- Andrew Z. Summers
- Co Quach2
- Justin Gilmer
- Alex Yang
- Umesh Timalsina3
- Ray Matsumoto4
- Arjun Bansal3
- Andrew Ricardo Puente3
- Jenny
- Parashara Shamaprasad3
- Janos Sallai
- Mike Henry5
- Peter Volgyesi3
- Ryan S. DeFever
- chrisiacovella
- Ali Morshedifard6
- Bradley Dice7
- CalCraven3
- Eisuke Kawashima
- Felix Tiet8
- Richard Gowers
- Tim Moore9
- Aryan Arora
- 1. insitro
- 2. @mosdef-hub
- 3. Vanderbilt University
- 4. HCA Healthcare
- 5. @choderalab & @OpenFreeEnergy
- 6. UC Irvine
- 7. @NVIDIA
- 8. Amazon
- 9. University of Michigan
Description
Breaking Changes
- Officially stop testing on Python 3.6 and add testing for Python 3.9 in https://github.com/mosdef-hub/foyer/pull/480
- Report missing bonds' types when using verbose flag by @jennyfothergill in https://github.com/mosdef-hub/foyer/pull/486
- Modify XML parsing order of general forcefield by @daico007 in https://github.com/mosdef-hub/foyer/pull/488
- Remove untyped connections by @chrisiacovella in https://github.com/mosdef-hub/foyer/pull/493
- Storing meta data in typed parmed structure by @daico007 in https://github.com/mosdef-hub/foyer/pull/496
- Fix scaling factors and mixing rule bug when atomtyping with
general_forcefieldby @daico007 in https://github.com/mosdef-hub/foyer/pull/489
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #478, #481, #492, #494
- Update links in README by @daico007 in https://github.com/mosdef-hub/foyer/pull/484
- Fix typo in issue template by @jennyfothergill in https://github.com/mosdef-hub/foyer/pull/487
Full Changelog: https://github.com/mosdef-hub/foyer/compare/0.10.0...0.10.1
Files
mosdef-hub/foyer-0.11.0.zip
Files
(1.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:3dda31a244e32025ef960899495c54d5
|
1.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/mosdef-hub/foyer/tree/0.11.0 (URL)