.codacy.yml
.coveragerc
.gitattributes
.gitignore
.travis.yml
LICENSE
MANIFEST.in
Makefile
README.md
appveyor.yml
setup.cfg
setup.py
versioneer.py
conda.recipe/meta.yaml
examples/QCA.p
examples/QCP-18045415.MMEnergyA.dat
examples/QCP-18045415.MMEnergyA.dat.png
examples/QCP-18045416.MMEnergyA.dat
examples/QCP-18045416.MMEnergyA.dat.png
examples/QCP-18536017.MMEnergyA.dat
examples/QCP-18536017.MMEnergyA.dat.png
examples/QCP-18536018.MMEnergyA.dat
examples/QCP-18536018.MMEnergyA.dat.png
examples/README.md
examples/check_qcarchive_dataset_status.py
examples/combine_QCA_and_analysis.ipynb
examples/combine_QCA_and_analysis.py
examples/loading_and_browsing.ipynb
examples/loading_and_browsing.py
examples/oMM.oFF-Parsley-uncons.p
examples/plot_torsiondrive.ipynb
examples/plot_torsiondrive.py
examples/gridopt_compare/00.load_and_process.py
examples/gridopt_compare/01.extract_mmene.py
examples/gridopt_compare/02.plot_gridopt.py
examples/gridopt_compare/03.get_scan_trajs.py
offsb/.gitignore
offsb/__init__.py
offsb/_version.py
offsb/chem/types.py
offsb/dev/cmds.notes.sh
offsb/dev/collect_bylabel.sh
offsb/dev/collect_bymol.sh
offsb/dev/flag_all.com
offsb/dev/flag_measurements.py
offsb/dev/flagger.py
offsb/dev/make_map_of_completed.py
offsb/dev/measure_parameters.py
offsb/dev/plot_all.py
offsb/dev/plot_implied_k.py
offsb/dev/plot_td.py
offsb/dev/plotter.py
offsb/dev/qc_find_pattern.py
offsb/dev/test_td.py
offsb/op/__init__.py
offsb/op/_version.py
offsb/op/chemper.py
offsb/op/geometry.py
offsb/op/openforcefield.py
offsb/op/openmm.py
offsb/qcarchive/__init__.py
offsb/qcarchive/_version.py
offsb/qcarchive/qca_comparisons.py
offsb/qcarchive/qcatree.py
offsb/qcarchive/data/00.load_and_process.py
offsb/qcarchive/data/01.extract_mmene.py
offsb/qcarchive/data/02.plot_gridopt.py
offsb/qcarchive/data/03.get_scan_trajs.py
offsb/qcarchive/data/main.py
offsb/qcarchive/data/match.py
offsb/rdutil/__init__.py
offsb/rdutil/_version.py
offsb/rdutil/mol.py
offsb/reporter/qcarchive.py
offsb/search/__init__.py
offsb/search/_version.py
offsb/search/smiles.py
offsb/tools/__init__.py
offsb/tools/_version.py
offsb/tools/const.py
offsb/tools/util.py
offsb/ui/__init__.py
offsb/ui/qcasb.py
offsb/ui/qca/download.py
offsb/ui/qca/energy-per-molecule.py
offsb/ui/qca/errors.py
offsb/ui/qca/ff-label.py
offsb/ui/qca/list.py
offsb/ui/qca/measure.py
offsb/ui/qca/run-optimization.py
offsb/ui/qca/submit-optimizations.py
offsb/ui/qca/torsiondrive.py
offsb/ui/smiles/generate_cmiles_attributes.py
offsb/ui/smiles/load.py
offsb/visual/gridopt.py
offsb/visual/torsiondrive.py
openff_spellbook.egg-info/PKG-INFO
openff_spellbook.egg-info/SOURCES.txt
openff_spellbook.egg-info/dependency_links.txt
openff_spellbook.egg-info/top_level.txt
tests/__init__.py
treedi/__init__.py
treedi/_version.py
treedi/node.py
treedi/tree.py