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Releases: UCL-CCS/TIES_MD

Minor: improving analysis and tests

07 Oct 13:01
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  • Add more complete analysis with documentation 36237bb
  • Move tests to tmp dir (Helps with file writing in Conda CI) 3be63e5

Improvments for ORNL Crusher

06 Sep 15:39
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  • 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

09 Aug 13:04
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  • 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.

Conda-forge release

02 Aug 10:08
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v1.2.1

print formating

Combine TIES_MD and TIES_analysis

14 Jun 08:21
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v1.2

make node_ids ints in docs

First release

09 Jun 10:08
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v1.0

custom action repo