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.

Status

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.