1.4.2 release - Bug fixes, new features #347
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Fix pickling errors of CP2K within OTF training
Development liquids
YuuuXie
changed the title
bug fixes: Kuu_jitter, sparse_descriptor initialization
… feature/yu/b1
…to feature/yu/b1
1.4.0 Add b1 descriptors: merge to development
changed the extxyz import in calculate method of FakeDFT to read only the relevant frame from the file instead of the entire file on each call. This makes the FakeDFT method significantly faster.
Time step is set to 0.5 fs Origin print : *-Frame: 1 Simulation Time: 0.001 ps updated print: *-Frame: 1 Simulation Time: 0.0005 ps
Update FakeDFT to only import relevant frame
Add dependabot config
Update output.py: fix time printing, with the time step with 0.5 fs
Merged three recent pull requests for bug fixes
jonpvandermause
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Summary
Bug fixes for no stress labels and pylammps sanity check. Pylammps restart feature. B1 descriptors
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flare/_version.pyis updated. We are using a version number format a.b.cNote that the CI system will run all the above checks. But it will be much more
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