molpro/pymolpro

Issues

• documentation of pymolpro.Project is incomplete

  #81 opened 3 months ago
  0

• test_database.py : one failure

  #78 opened 3 months ago
  0

• tests involving grids no longer work

  #77 opened 3 months ago
  1

• pymolpro is broken in Python 3.12

  #76 opened 2 months ago
  0

• C++ exceptions not caught in opening bad project with pymolpro.Project()

  #61 opened 2 months ago
  2

• database.load() is not helpful if a bad database reference or content is provided

  #58 opened a year ago
  0

• Project.energies() does not always return all energies

  #54 opened a year ago
  1

• Document that energies in database.Database are in Hartree units

  #49 opened 2 years ago
  1

• Add additional references to individual GMTKN55 sets

  #44 opened 2 years ago
  0

• Fix import of GMTKN55_BH76RC

  #42 opened 2 years ago
  0

• Fix import of Minnesota 2019 for the case that geometry contains variables

  #41 opened 2 years ago
  0

• Write a function to form the union of 2 or more pymolpro.database.Database objects

  #38 opened 2 years ago
  0

• Implement database subsets

  #34 opened 2 years ago
  5

• implement open-shell command variants in Project.run() and database.run()

  #31 opened 2 years ago
  0

• Encode spin in database

  #30 opened 2 years ago
  1

• Ensure that multiple-valued energy variable is handled correctly

  #29 opened 2 months ago
  1

• Ensure counterpoise is working correctly

  #28 opened 2 years ago
  0

• molpro_variables.ipynb corrupt xml output on Windows

  #15 opened 2 years ago
  1

• Complete required enhancements to sjef

  #12 opened 2 years ago
  0

• Provide Project.variable()

  #11 opened 2 years ago
  0

• Provide Project.input()

  #10 opened 2 years ago
  0

• Review completeness of documentation

  #9 opened 2 years ago
  0

• Versioning of pymolpro messed up by Conda-forge

  #7 opened 2 years ago
  8