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openforcefield
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openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
https://docs.openforcefield.org/bespokefit
MIT License
59
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9
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Pin micromamba 1.5.10-0
#361
Yoshanuikabundi
opened
14 hours ago
1
try latest qcf
#360
j-wags
closed
1 week ago
1
Fix CI failures by changing micromamba action settings
#359
j-wags
closed
1 week ago
1
Always use Pydantic v1 API, test using v1 and v2
#358
mattwthompson
opened
3 weeks ago
4
[DNM] Test on pydantic 2
#357
j-wags
opened
3 weeks ago
2
Reproducing workflow from BespokeFit paper
#356
aqemia-jasmin-guven
opened
2 months ago
3
Revert "Avoid RDKit 2024.03.4"
#355
mattwthompson
closed
2 months ago
1
CI is failing
#354
j-wags
closed
2 months ago
1
Avoid RDKit 2024.03.4
#353
mattwthompson
closed
2 months ago
7
[pre-commit.ci] pre-commit autoupdate
#352
pre-commit-ci[bot]
closed
3 months ago
1
BespokeFit client
#351
jthorton
closed
2 weeks ago
15
OpenFF Governing Board policy on BespokeFit maintenance and support
#350
j-wags
opened
4 months ago
0
Optimization error encountered when following tutorial
#349
orionarcher
closed
2 months ago
2
clarify that API example in quickstart expects jupyter notebook and provide command line instructions
#348
j-wags
closed
4 months ago
2
Redis clash at localhost port, failed to run tutorial.
#347
orionarcher
closed
3 months ago
5
LinearTorsionError for a nitrile group
#344
lvotapka
opened
5 months ago
2
Add API token support for HTTP endpoint?
#343
hmacdope
closed
1 week ago
8
Add docker package build
#342
hmacdope
closed
5 months ago
2
Add Docker support to easily launch the server
#341
jthorton
opened
5 months ago
2
Make docker container
#340
hmacdope
opened
5 months ago
6
BespokeFit-client
#339
jthorton
closed
1 week ago
2
Update a test for QCPortal 0.54
#338
mattwthompson
closed
5 months ago
1
Pin QCPortal to 0.53
#337
mattwthompson
closed
5 months ago
1
QCFractal 0.54 breaks tests
#336
mattwthompson
closed
5 months ago
1
Python 3.12 support
#335
mattwthompson
opened
5 months ago
0
Pseudo-privatize tests
#334
mattwthompson
closed
6 months ago
1
[pre-commit.ci] pre-commit autoupdate
#333
pre-commit-ci[bot]
closed
6 months ago
1
Also test on Python 3.11
#332
mattwthompson
closed
3 months ago
2
Do not cite Rosemary
#331
mattwthompson
closed
6 months ago
1
Repair documentation of environment variables
#329
Yoshanuikabundi
closed
7 months ago
2
Bump tests to Python 3.10
#327
mattwthompson
closed
7 months ago
1
Document environment variables
#326
mattwthompson
closed
7 months ago
4
Document XTB/QCEngine incompatibility
#325
mattwthompson
closed
7 months ago
5
Set up API token in uploading coverage reports
#324
mattwthompson
closed
7 months ago
1
BespokeFit appears to ignore `--qc-compute-n-cores` with XTB
#323
Yoshanuikabundi
closed
7 months ago
1
Provide a simple path to retrieving cached datasets, or package them with BespokeFit
#322
j-wags
opened
7 months ago
1
Cache update docs
#321
jthorton
closed
7 months ago
1
Fix #319
#320
j-wags
closed
7 months ago
1
SMILES shown in output is wrong
#319
okbckim
closed
7 months ago
11
Bump codecov/codecov-action from 3 to 4
#318
dependabot[bot]
closed
8 months ago
0
Update test environments
#317
mattwthompson
closed
8 months ago
2
Test environments broken with OpenFF Toolkit 0.15.0
#316
mattwthompson
closed
8 months ago
1
Using psi4
#314
okbckim
closed
8 months ago
11
[pre-commit.ci] pre-commit autoupdate
#313
pre-commit-ci[bot]
closed
9 months ago
1
Use Psi4 1.9 in documentation
#312
mattwthompson
closed
7 months ago
3
Bump actions/upload-artifact from 3 to 4
#311
dependabot[bot]
closed
9 months ago
1
Test provenance patch
#310
mattwthompson
closed
9 months ago
1
Fix install instructions
#308
j-wags
closed
10 months ago
7
Use Sage 2.2.0 RC1 as default
#307
mattwthompson
closed
5 months ago
13
Use OpenFF 2.1.0 as default initial force field
#306
mattwthompson
closed
5 months ago
1
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