openforcefield openff-qcsubmit issues

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

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

MIT License

26 stars 4 forks source link

issues

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[pre-commit.ci] pre-commit autoupdate

#287 pre-commit-ci[bot] opened 6 days ago
0
Use `get_records_with_cache` to cache `to_records` calls

#286 ntBre opened 1 week ago
2
Merge fetch_qc_torsiondrive example into retrieving-results

#285 ntBre closed 1 week ago
2
Enable use of a custom PortalClient

#284 ntBre opened 2 weeks ago
5
Enable examples CI

#283 j-wags closed 2 weeks ago
6
Add `verify` named argument to `to_records`

#282 j-wags opened 3 weeks ago
3
Downgrade Mac runners to macos-12

#281 j-wags closed 2 months ago
0
Fix linting quirk

#280 mattwthompson closed 2 months ago
0
Test against toolkit branch

#279 mattwthompson closed 2 months ago
2
QCSubmit CI is segfaulting

#278 j-wags closed 2 months ago
12
Updates for QCFractal 0.54 and OFFTK 0.16

#277 mattwthompson closed 2 months ago
16
Pin QCPortal to 0.53

#276 mattwthompson closed 2 months ago
1
QCSubmit CI is failing with QCF 0.54

#275 j-wags closed 2 months ago
8
[pre-commit.ci] pre-commit autoupdate

#274 pre-commit-ci[bot] closed 3 months ago
0
up-constrain psi4 to >=1.9.1

#273 j-wags closed 3 months ago
1
Fix install instructions

#272 j-wags closed 3 months ago
1
meta.yaml missing

#271 spamidig closed 3 months ago
2
Speed up TorsionDriveResultCollection.to_records by batching requests

#270 ntBre closed 3 months ago
7
Add `verify=False` as an optional named argument to `collection.to_records()`

#269 j-wags opened 3 months ago
0
Ensure `__all__` contains only str

#268 mattwthompson closed 3 months ago
0
`__all__` contains wrong types

#267 mattwthompson closed 2 months ago
0
Update `pytest` arguments

#266 mattwthompson closed 2 months ago
2
Use Psi4 1.9.0

#265 mattwthompson closed 3 months ago
1
Psi4 tests failing

#264 mattwthompson closed 3 months ago
6
Test on Python 3.10

#263 mattwthompson closed 2 months ago
0
[WIP] Support loading cached QCPortal datasets

#262 j-wags opened 4 months ago
0
Bump codecov/codecov-action from 3 to 4

#261 dependabot[bot] closed 5 months ago
1
Add `aromatic_matching=False` to isometry check

#260 mattwthompson closed 4 months ago
5
Consistently lint notebooks

#259 mattwthompson closed 5 months ago
1
Update linters

#258 mattwthompson closed 5 months ago
2
Fix dataset visualization with RDKit backend

#257 mattwthompson closed 5 months ago
1
Enable examples CI

#256 mattwthompson closed 2 weeks ago
0
Deduplication inchi check vs aromaticity

#255 lilyminium closed 4 months ago
2
Add release notes for 0.50.x line

#254 mattwthompson closed 5 months ago
1
[pre-commit.ci] pre-commit autoupdate

#253 pre-commit-ci[bot] closed 6 months ago
1
Add faster constrained torsion test

#252 j-wags closed 6 months ago
1
Use Psi4 1.9

#251 mattwthompson closed 5 months ago
1
Bump codecov/codecov-action from 1 to 3

#250 dependabot[bot] closed 6 months ago
0
Bump actions/setup-python from 2.2.2 to 5.0.0

#249 dependabot[bot] closed 6 months ago
0
Bump actions/checkout from 2 to 4

#248 dependabot[bot] closed 6 months ago
0
Revert tooling changes

#247 mattwthompson closed 7 months ago
2
Skip slow test on macOS

#246 mattwthompson closed 6 months ago
5
Failing test

#245 mattwthompson closed 6 months ago
1
store_wavefunction not propagated

#244 lilyminium opened 7 months ago
5
Add Dependabot for GitHub Actions

#243 mattwthompson closed 6 months ago
1
Pseudo-privatize tests

#242 mattwthompson closed 6 months ago
1
Switch to new `micromamba` action

#241 mattwthompson closed 6 months ago
1
Expose ability to set OptimizationProtocols for for optimizations, torsiondrives

#240 dotsdl closed 8 months ago
2
Remove `openmm` as a dependency, switch to `openff.units`?

#239 dotsdl closed 5 months ago
4
Make OpenMM an optional dependency

#238 mattwthompson closed 5 months ago
3