choderalab espaloma issues

choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

https://docs.espaloma.org/en/latest/

MIT License

202 stars 23 forks source link

issues

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Assigning Legacy atom types and output topology

#218 amin-sagar opened 3 hours ago
0
Intractable graph size scaling for large proteins

#217 tristanic opened 3 weeks ago
4
Test against OpenFF instead of GAFF

#216 ijpulidos opened 1 month ago
0
SSL: CERTIFICATE_VERIFY_FAILED at "esp.get_model("latest")" step

#215 beavenah opened 2 months ago
6
Support for DGL 2.0.x

#214 ijpulidos opened 3 months ago
0
Trouble installing "espaloma=0.3.2" from Anaconda

#213 madilynpaul closed 2 months ago
6
Deployment of espaloma-0.3 for a protein-ligand system

#212 OleinikovasV opened 3 months ago
1
Parametrization of complex based on PDB and MOL file

#211 entropybit opened 4 months ago
1
Deleted PR

#210 gianscarpe closed 4 months ago
0
Espaloma bonded terms discrepancies

#209 laurenwinkler opened 4 months ago
15
error:KeyError: 'xyz'

#208 exYuan opened 5 months ago
1
Mistake Pr

#207 gianscarpe closed 5 months ago
0
Atom elements which `espaloma` has been trained on?

#206 JSLJ23 closed 4 months ago
2
Simulation with 2 `espaloma` molecules explodes

#205 JSLJ23 closed 5 months ago
3
include date in cache key

#204 mikemhenry closed 2 months ago
1
Mmff94 legacy typing with rdkit

#203 pmorerio closed 4 months ago
1
Issues trying to reproduce atom typing recovery experiment

#202 rohithmohan opened 6 months ago
3
update to openff_unconstrained-2.1.0 as the default ff

#201 mikemhenry opened 6 months ago
2
Update versioneer

#200 mattwthompson opened 6 months ago
4
Finetuning Espaloma guide?

#199 jarvist opened 7 months ago
2
Update README.md Install Steps

#198 mikemhenry opened 8 months ago
3
Question about energy contributions related to "coefficients" in node features

#197 pmorerio opened 8 months ago
0
Question: what is the script used for training espaloma 0.3.2?

#196 pmorerio closed 8 months ago
5
Issue with conda installation

#195 pmorerio closed 8 months ago
3
Called setPositions() on a Context with the wrong number of positions

#193 hanboy315 closed 8 months ago
3
Combining Espaloma and Amber

#192 amin-sagar closed 4 months ago
5
Indexing error for two-atom molecules

#191 lilyminium opened 8 months ago
2
Throw an Exception if provided a molecule with elements that are not covered

#190 jchodera opened 8 months ago
1
Espaloma cannot use constrained (default) OpenFF force fields

#189 mattwthompson opened 9 months ago
0
Release 0.3.2

#188 mikemhenry closed 9 months ago
19
Qcarchive update

#187 chrisiacovella opened 9 months ago
9
Test newest DGL Version

#186 mikemhenry closed 9 months ago
3
qcportal 0.50 is incompatible with espaloma

#185 pavankum opened 9 months ago
10
Fix syntax issue on docker file build

#184 mikemhenry opened 9 months ago
1
Called setPositions() on a Context with the wrong number of positions

#194 hanboy315 opened 9 months ago
11
Instructions on loading local model

#183 ijpulidos closed 9 months ago
1
Improved documentation on how to use local model

#182 ijpulidos closed 9 months ago
2
Charges are not reproducible when loading a pretrained model from disk file

#181 FloLangenfeld closed 9 months ago
8
Availability of benchmarking datasets from espaloma 0.3.0

#180 LeifSeute opened 11 months ago
3
Branch to update to new dgl version

#179 mikemhenry closed 10 months ago
5
[DNM] test which version of DGL will work

#177 mikemhenry closed 11 months ago
3
Add docker and apptainer image building on demand

#176 mikemhenry closed 11 months ago
2
[WIP] Installation Guide Update

#175 mikemhenry closed 11 months ago
1
Improve testing coverage

#174 ijpulidos opened 11 months ago
0
using `dgl.to_homogeneous` instead of the old deprecated name.

#173 ijpulidos closed 11 months ago
3
first pass at model fetch

#172 mikemhenry closed 11 months ago
1
Feat/get recent

#171 yuanqing-wang closed 11 months ago
1
avoid pydantic 2

#170 chrisiacovella closed 4 months ago
14
speed up and improve CI and update readme

#169 mikemhenry closed 11 months ago
4
Add `get_newest_model` funtion

#168 mikemhenry closed 11 months ago
2