ZimmermanGroup py-conformational-sampling issues

ZimmermanGroup / py-conformational-sampling

MIT License

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Dev container postCreateCommand failed with error code 127

#87 MatchaOnMuffins opened 1 week ago
1
write or use xyz writer that doesn't affect units

#86 joshkamm opened 2 months ago
0
joshkamm/issue73

#85 joshkamm opened 3 months ago
0
Joshkamm/issue83

#84 joshkamm closed 5 months ago
0
visualization issues from collaboration meeting

#83 joshkamm closed 5 months ago
0
joshkamm/issue74

#82 joshkamm closed 5 months ago
0
Joshkamm/issue77

#81 joshkamm closed 5 months ago
0
follow up on dppe example

#80 joshkamm opened 5 months ago
0
Joshkamm/issue57

#79 joshkamm closed 5 months ago
0
portable interactive visualization

#77 joshkamm closed 5 months ago
0
clean up work from visualization pull request

#76 joshkamm opened 6 months ago
0
visualization follow up

#75 joshkamm opened 6 months ago
0
improve documentation of suzuki example

#74 joshkamm closed 5 months ago
0
exact ts search

#73 joshkamm opened 6 months ago
0
Joshkamm/issue69

#72 joshkamm opened 6 months ago
0
fix bug Lukas pointed out in my ASE stko optimizer

#71 joshkamm closed 6 months ago
0
stko ASE optimizer returns original stk molecule instead of optimized molecule

#70 joshkamm closed 6 months ago
0
compatibility with latest stk & stko versions

#69 joshkamm opened 6 months ago
0
Joshkamm/issue64

#68 joshkamm closed 6 months ago
0
Joshkamm/issue65

#67 joshkamm closed 7 months ago
0
configure dev containers

#66 joshkamm opened 7 months ago
0
python 3.11 compatibility

#65 joshkamm closed 7 months ago
0
Parallelize suzuki example with ProcessPoolExecutor for single node

#64 joshkamm closed 6 months ago
0
Joshkamm/issue62

#63 joshkamm closed 7 months ago
0
separate pyGSM test into its own github actions job

#62 joshkamm closed 7 months ago
0
Submit issue with range formatting in vscode to ruff

#61 joshkamm opened 8 months ago
0
joshkamm/issue56

#60 joshkamm closed 7 months ago
0
joshkamm/issue58

#59 joshkamm closed 8 months ago
0
try out ruff for formatting

#58 joshkamm closed 8 months ago
0
add a test including pyGSM with different ligands to enforce code generality

#57 joshkamm closed 5 months ago
0
improve generation of driving coordinates

#56 joshkamm closed 7 months ago
0
joshkamm/issue54

#55 joshkamm closed 8 months ago
0
add a full pyGSM workflow example

#54 joshkamm closed 8 months ago
0
Joshkamm/issue52

#53 joshkamm closed 9 months ago
0
Add pyproject.toml

#52 joshkamm closed 9 months ago
0
follow up on incorporating pyGSM into workflow

#51 joshkamm opened 9 months ago
0
Write an example script that simply binds an ensemble of R groups to a common molecular template

#50 joshkamm opened 10 months ago
0
joshkamm/issue48

#49 joshkamm closed 1 year ago
0
Update underlying pyGSM

#48 joshkamm closed 1 year ago
0
joshkamm/issue21

#47 joshkamm closed 6 months ago
0
Joshkamm/issue45

#46 joshkamm closed 9 months ago
0
incorporate pyGSM into workflow

#45 joshkamm closed 9 months ago
0
Merge pull request #44 from ZimmermanGroup:joshkamm/issue43

#44 joshkamm opened 1 year ago
0
add porphyrin example

#43 joshkamm opened 1 year ago
0
Joshkamm/issue37

#42 joshkamm closed 1 year ago
0
Expand testing

#40 joshkamm opened 1 year ago
0
Joshkamm/issue36

#38 joshkamm closed 1 year ago
0
add pyGSM dependency and add basic elimination example

#37 joshkamm closed 1 year ago
0
add a basic test

#36 joshkamm closed 1 year ago
0
enable restarting from partially completed geometry optimizations

#35 joshkamm opened 1 year ago
0