exalearn / fast-finetuned-forcefields / 5867630027

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github

Initial work on forcefields for MOFs (#39)

* Put in the READMEs

* Script for running optimization tests on Polaris

* Relax lattice constants too

* Add notebooks for evaluating scaling

* Add the figure files

* Add convergence notebook

* Draw initial population for structure optimization

* Add a MCTBP sampling application

* Tune different XC functionals

* Add in the one-off-tests

4 of 4 new or added lines in 1 file covered. (100.0%)

984 of 1099 relevant lines covered (89.54%)

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