openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Basic analysis env #26

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

For users doing the submissions or final analysis from mac or a different PC this env will build the minium environment needed to do this. @dfhahn Please could advise what packages are needed only for the analysis steps?

Todos

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

[X] Strip out all compute engines (Psi4)
- [x] Check what packages are needed for analysis
- [ ] Check that preprocessing still works in this env
- [ ] Check that task submission still works in this env

Status

[ ] Ready to go

dotsdl commented 3 years ago

@dfhahn can you have a look at the software you need for analysis and add it to this env?

dfhahn commented 3 years ago

@jthorton these packages are needed: numpy pandas openforcefield rdkit pint itertools matplotlib seaborn plotly

codecov-io commented 3 years ago

Codecov Report

Merging #26 (60a85d3) into master (896aad0) will not change coverage. The diff coverage is n/a.

dotsdl commented 3 years ago

@jthorton whenever ready, feel free to merge!