ZimmermanGroup/py-conformational-sampling

Issues

• Dev container postCreateCommand failed with error code 127

  #87 opened 2 months ago
  1

• write or use xyz writer that doesn't affect units

  #86 opened 4 months ago
  0

• visualization issues from collaboration meeting

  #83 opened 7 months ago
  0

• follow up on dppe example

  #80 opened 8 months ago
  0

• portable interactive visualization

  #77 opened 7 months ago
  0

• clean up work from visualization pull request

  #76 opened 8 months ago
  0

• visualization follow up

  #75 opened 8 months ago
  0

• improve documentation of suzuki example

  #74 opened 7 months ago
  0

• exact ts search

  #73 opened 8 months ago
  0

• stko ASE optimizer returns original stk molecule instead of optimized molecule

  #70 opened 8 months ago
  0

• compatibility with latest stk & stko versions

  #69 opened 9 months ago
  0

• configure dev containers

  #66 opened 9 months ago
  0

• python 3.11 compatibility

  #65 opened 9 months ago
  0

• Parallelize suzuki example with ProcessPoolExecutor for single node

  #64 opened 9 months ago
  0

• separate pyGSM test into its own github actions job

  #62 opened 9 months ago
  0

• Submit issue with range formatting in vscode to ruff

  #61 opened 10 months ago
  0

• try out ruff for formatting

  #58 opened 10 months ago
  0

• add a test including pyGSM with different ligands to enforce code generality

  #57 opened 8 months ago
  0

• improve generation of driving coordinates

  #56 opened 10 months ago
  0

• add a full pyGSM workflow example

  #54 opened a year ago
  0

• Add pyproject.toml

  #52 opened a year ago
  0

• follow up on incorporating pyGSM into workflow

  #51 opened a year ago
  0

• Write an example script that simply binds an ensemble of R groups to a common molecular template

  #50 opened a year ago
  0

• Update underlying pyGSM

  #48 opened a year ago
  0

• incorporate pyGSM into workflow

  #45 opened a year ago
  0

• add porphyrin example

  #43 opened 2 years ago
  0

• Expand testing

  #40 opened 2 years ago
  0

• add pyGSM dependency and add basic elimination example

  #37 opened 2 years ago
  0

• add a basic test

  #36 opened 2 years ago
  0

• enable restarting from partially completed geometry optimizations

  #35 opened 2 years ago
  0

• Errors found by collaborator in testing

  #34 opened 2 years ago
  0

• streamline installation

  #32 opened 2 years ago
  0

• show example of inputting structure as SMILES

  #27 opened 2 years ago
  0

• incorporate logging

  #26 opened 2 years ago
  0

• pytests and CI

  #25 opened 2 years ago
  0

• More basic logging

  #24 opened 2 years ago
  0

• maintain atropisomerism in conformer generation

  #22 opened 2 years ago
  0

• expand visualization capabilities

  #21 opened 8 months ago
  0

• Visualize what this package can do

  #20 opened 2 years ago
  1

• testing with Soumik

  #18 opened 2 years ago
  0

• allowing installation of openbabel from pip instead of conda-forge

  #17 opened 2 years ago
  0

• investigate why stereochemistry is not being preserved when embedding conformers with rdkit

  #14 opened 2 years ago
  1

• More complex example in examples folder

  #13 opened 2 years ago
  0

• DFT optimization

  #11 opened 2 years ago
  0

• extract user editable parameters into a config object

  #10 opened 2 years ago
  0

• order structures at each stage based on energy of final structure, so indices at all stages line up

  #8 opened 2 years ago
  0

• add flowchart and overview paragraph to readme

  #6 opened 2 years ago
  0

• Ongoing development

  #5 opened 2 years ago
  0

• Ongoing development

  #3 opened 2 years ago
  0

• Setting up infrastructure

  #1 opened 2 years ago
  0