Commits · b1e52a8b836ed2a15d743ab536e6283ac6fdd4d3 · SParTA / PuReMD

Mar 03, 2021
- sPuReMD: rework QMMM interface to use string representations of atom element types. · d4189efa
  Kurt A. O'Hearn authored 4 years ago
  
  d4189efa
Feb 26, 2021
- Test: Remove unnecessary target keyword for QMMM test. · 24d6e9c1
  Kurt A. O'Hearn authored 4 years ago
  
  24d6e9c1
- Test: add README for QMMM. · 738825c8
  Kurt A. O'Hearn authored 4 years ago
  
  738825c8
- Test: updates to QMMM to match Fortran interface used with Amber. · 97cc1033
  Kurt A. O'Hearn authored 4 years ago
  
  97cc1033
Feb 18, 2021
- Test: fix Python wrapper for QM/MM (interfaces out-of-date). Fix Fortran... · 7c90c9f2
  Kurt A. O'Hearn authored 4 years ago
  
  Test: fix Python wrapper for QM/MM (interfaces out-of-date). Fix Fortran tester bugs. Add test artifacts.
  7c90c9f2
Feb 17, 2021
- Tests: add missing Makefile to Amber QM/MM. · 5b9bd21f
  Kurt A. O'Hearn authored 4 years ago
  
  5b9bd21f
Feb 15, 2021
- Tests: refactor QMMM Fortran tester for Amber integration. · 71ca352a
  Kurt A. O'Hearn authored 4 years ago
  
  71ca352a
Feb 11, 2021
- sPuReMD: standardize QM/MM interface. Add test codes for QM/MM interface for... · d93d2ca9
  Kurt A. O'Hearn authored 4 years ago
  
  sPuReMD: standardize QM/MM interface. Add test codes for QM/MM interface for AVE dataset in Python and Fortran.
  d93d2ca9
Jan 11, 2021
- sPuReMD: add initial QM/MM support with work for integrating with Amber. · f14c919a
  Kurt A. O'Hearn authored 4 years ago
  
  f14c919a