Skip to content

Issues: ZimmermanGroup/py-conformational-sampling

Ongoing development
#5 opened Aug 11, 2022 by joshkamm
Open
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

20 Open 30 Closed
20 Open 30 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Dev container postCreateCommand failed with error code 127
#87 opened Oct 30, 2024 by MatchaOnMuffins
@joshkamm
1
write or use xyz writer that doesn't affect units
#86 opened Sep 5, 2024 by joshkamm
follow up on dppe example
#80 opened May 17, 2024 by joshkamm
5 tasks
@joshkamm
clean up work from visualization pull request
#76 opened May 9, 2024 by joshkamm
1 task
visualization follow up
#75 opened May 7, 2024 by joshkamm
4 tasks
exact ts search
#73 opened May 7, 2024 by joshkamm
7 tasks done
1
@joshkamm
compatibility with latest stk & stko versions
#69 opened Apr 16, 2024 by joshkamm
5 of 8 tasks
1
@joshkamm
configure dev containers
#66 opened Apr 10, 2024 by joshkamm
7 tasks
@joshkamm
Submit issue with range formatting in vscode to ruff
#61 opened Mar 8, 2024 by joshkamm
@joshkamm
follow up on incorporating pyGSM into workflow
#51 opened Jan 19, 2024 by joshkamm
17 tasks
@joshkamm
Write an example script that simply binds an ensemble of R groups to a common molecular template
#50 opened Jan 11, 2024 by joshkamm
6 tasks
@joshkamm
add porphyrin example
#43 opened Apr 6, 2023 by joshkamm
1
@joshkamm @epunzal2
Expand testing
#40 opened Mar 28, 2023 by joshkamm
7 tasks
@joshkamm
enable restarting from partially completed geometry optimizations
#35 opened Feb 2, 2023 by joshkamm
7 tasks
@joshkamm
Errors found by collaborator in testing
#34 opened Jan 25, 2023 by joshkamm
8 tasks
@joshkamm
streamline installation
#32 opened Jan 19, 2023 by joshkamm
11 tasks
@joshkamm
show example of inputting structure as SMILES
#27 opened Jan 9, 2023 by joshkamm
maintain atropisomerism in conformer generation
#22 opened Oct 29, 2022 by joshkamm
1 of 9 tasks
@joshkamm
Visualize what this package can do
#20 opened Oct 14, 2022 by MarcSkovMadsen
1
Ongoing development
#5 opened Aug 11, 2022 by joshkamm
30 of 73 tasks
@joshkamm
ProTip! Mix and match filters to narrow down what you’re looking for.