joshkamm/issue73 by joshkamm · Pull Request #85 · ZimmermanGroup/py-conformational-sampling

joshkamm · 2024-07-17T04:57:19Z

Implement changes
Update documentation: rerun examples
- update sample output with updated files once runs finish
Lock the pyGSM version used in the pyproject.toml on the main branch to prepare for a breaking pyGSM change
Update tests
Look through pull request changes
Clean up code and retest
Increment version number

Closes #73

they were being created in the working directory instead of in a scratch folder

also globbed files instead enumerating in case some strings fail

also updated gitignore and pixi tasks

joshkamm and others added 7 commits June 19, 2024 07:24

#73 uncomment ts search following de_gsm

a43c3c5

#73 wip aggregating all transition states into single xyz file

a4199c3

#73 aggregate all transition states into a single xyz file

b6cd7de

Merge branch 'main' into joshkamm/issue73

205c0e2

fix issue with opt_i.xyz files

f2fe33f

they were being created in the working directory instead of in a scratch folder

#73 move aggregate_transition_states to own function

3aadebf

also globbed files instead enumerating in case some strings fail

#73 sort transition_states.xyz by energy

0e3f327

joshkamm self-assigned this Aug 20, 2024

joshkamm added 2 commits August 22, 2024 02:10

#73 add pixi tasks for running examples

e7df226

#73 update example output

f64e709

also updated gitignore and pixi tasks

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