openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

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HDF5 support #165

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR adds support for HDF5 files with a specific format which will be explained in the documentation. We also add basic support for multi molecule inputs.

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] add tests for hdf5
[x] add docs explaining the format

Status

[x] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #165 (9ab704b) into master (4306f2c) will decrease coverage by 0.03%. The diff coverage is 98.59%.

jthorton commented 3 years ago

The broken psi4 tests seem to coincide with a qcelemental release which I will look into in another PR.