Releases: UCL-CCS/TIES_MD
Releases · UCL-CCS/TIES_MD
Minor: improving analysis and tests
- Add more complete analysis with documentation 36237bb
- Move tests to tmp dir (Helps with file writing in Conda CI) 3be63e5
Improvments for ORNL Crusher
- Mainly to allow running on Crusher with OpenCL. 3e40114
- Allow parallelism over alchemical windows in NAMD. 4696c58
- Increasing test coverage. 28b4fa2
Publish API and documentation
- Adds complete implementation for API with associated docs. 9f0363b
- Apply fixes to run on Summit ORNL 3e857c0
- Move to newest version of PyMBAR 497bcd8
- Simplifies integrations with TIES20.
Combine TIES_MD and TIES_analysis
v1.2
make node_ids ints in docs