mretegan/crispy

Issues

• Error on launching Crispy

  #81 opened 3 months ago by yohey-uemura
  1

• XPS and XES with charge transfer (ligand field) are not correct

  #25 opened 3 months ago by mretegan
  1

• Td ligand field calculations are missing a ligand shell

  #23 opened 6 years ago by mretegan
  0

• Wrong equations for the MLCT on-site energies

  #33 opened 3 months ago by mretegan
  2

• Wrong number of electrons in RIXS MLCT

  #34 opened 3 months ago by mretegan
  2

• Transition operators for quadrupolar transitions are wrong

  #26 opened 3 months ago by mretegan
  1

• Plotting on ubuntu (silx error)

  #47 opened 3 months ago by cwgaldino
  2

• Wrong parameters for the 4f elements

  #31 opened 3 months ago by mretegan
  1

• XES parameters are not correct for the intermediate Hamiltonian

  #22 opened 3 months ago by mretegan
  0

• Wrong parameters for 5d transition metals

  #20 opened 3 months ago by mretegan
  1

• Invalid path in the config file

  #69 opened 3 months ago by mretegan
  1

• Permission denied Quanty executable

  #49 opened 3 months ago by mretegan
  1

• Update to qtpy

  #59 opened 3 months ago by mretegan
  1

• Update to PyQt6

  #57 opened 3 months ago by mretegan
  2

• Please, provide a GitHub link to the docs

  #80 opened a year ago by Anselmoo
  0

• Changing Gamma and Gaussian broadening in XAS calculations has no effect

  #75 opened 2 years ago by kkummer
  1

• PyPI package outdated, broken

  #79 opened 2 years ago by mueslo
  1

• Fix Jinja2 pin

  #64 opened 2 years ago by mretegan
  0

• Fix documentation

  #61 opened 2 years ago by mretegan
  0

• Fix documentation

  #62 opened 2 years ago by mretegan
  0

• Refactoring

  #54 opened 2 years ago by Anselmoo
  2

• Loading Quanty Simulations

  #29 opened 5 years ago by Anselmoo
  2

• Calculate the vertical and horizontal polarization vectors from the experimental details

  #17 opened 6 years ago by mretegan
  0

• Polarization dependent XAS and RIXS calculations

  #9 opened 7 years ago by mretegan
  0

• Add curve stats widget

  #11 opened 7 years ago by mretegan
  0

• Add option to hide legend

  #14 opened 6 years ago by mretegan
  0

• Add user editable threshold for selecting states of the initial Hamiltonian

  #16 opened 6 years ago by mretegan
  0

• Crispy Notebook Temperature Error

  #52 opened 3 years ago by WilliamJudge94
  2

• Crispy Not Working

  #51 opened 3 years ago by WilliamJudge94
  10

• Failed to Write the Quanty input file for Ru 3d XPS in Crispy 0.7.3

  #50 opened 4 years ago by arrackad
  0

• Calculations clean up

  #48 opened 4 years ago by mretegan
  0

• Number of configurations in XPS

  #6 opened 7 years ago by mretegan
  1

• Installation problems

  #21 opened 4 years ago by tschoonj
  3

• Change init methods for some classes

  #46 opened 4 years ago by mretegan
  0

• pip Install Issue

  #44 opened 4 years ago by WilliamJudge94
  1

• crispy-plotting

  #43 opened 4 years ago by mahendra-147
  1

• Notebook calc.run() Error

  #45 opened 4 years ago by WilliamJudge94
  3

• Python Import Crispy Function

  #37 opened 4 years ago by WilliamJudge94
  1

• Implementing a CI/CD pipeline for Python and Anaconda

  #35 opened 4 years ago by Anselmoo
  2

• Move the config to package level

  #32 opened 4 years ago by mretegan
  0

• MLCT vs. LMCT performance for d4-d6 elements

  #24 opened 5 years ago by Anselmoo
  1

• X-axis shift in RIXS calculations

  #15 opened 6 years ago by mretegan
  1

• Add XES simulations for 3d transition metals

  #10 opened 6 years ago by mretegan
  2

• Add XMCD and X(M)LD calculations for quadrupole transition operators

  #8 opened 6 years ago by mretegan
  1

• Add a calculation details widget

  #5 opened 6 years ago by mretegan
  1

• Save main window size

  #12 opened 6 years ago by mretegan
  1

• Use QSettings from Qt

  #13 opened 6 years ago by mretegan
  1

• XPS spectrum plot

  #7 opened 7 years ago by mretegan
  1

• Bug check relating to B operator

  #3 opened 7 years ago by mpmdean
  1

• Bug check relating to partition function

  #4 opened 7 years ago by mpmdean
  1