UCL-CCS/Nbed

Issues

• Update dependencies

  #137 opened 24 days ago by MIWdlB
  1

• Upgrade to Symmer 0.0.7

  #132 opened 24 days ago by TimWeaving
  1

• CICD Failing on Ray install

  #127 opened 8 months ago by MIWdlB
  0

• Is our HamiltonianBuilder reducing the active space correctly?

  #125 opened 10 months ago by MIWdlB
  0

• Bump to 0.0.2

  #108 opened a year ago by MIWdlB
  3

• Clean Up SCF

  #117 opened a year ago by MIWdlB
  1

• Useful Notebooks

  #118 opened a year ago by MIWdlB
  0

• Virtual Orbital Localization

  #104 opened a year ago by MIWdlB
  3

• Manual Input for active space reduction

  #115 opened a year ago by MIWdlB
  0

• Git config should default to SSH connection

  #53 opened a year ago by MIWdlB
  1

• Tapering doesn't work right

  #67 opened a year ago by MIWdlB
  1

• Include tapering for the hamiltonian

  #43 opened a year ago by MIWdlB
  1

• NbedDriver has a `savefile` parameter that is never used

  #63 opened a year ago by MIWdlB
  2

• Quantum Information informed active space

  #112 opened a year ago by MIWdlB
  0

• Open Shells

  #90 opened a year ago by MIWdlB
  4

• Notebooks are pointing to out of date directories

  #106 opened a year ago by tom-bickley
  1

• Pull in Symmer functionality

  #97 opened 2 years ago by MIWdlB
  2

• Qubit reduction using point group symmetry

  #103 opened a year ago by MIWdlB
  0

• Change homepage to show that package is on pypi

  #94 opened a year ago by MIWdlB
  1

• Project description on PyPi

  #101 opened a year ago by MIWdlB
  0

• Minimal active system crashes spade

  #58 opened 2 years ago by MIWdlB
  0

• Changelog

  #84 opened 3 years ago by MIWdlB
  1

• Init local RHF reversion

  #85 opened 3 years ago by MIWdlB
  1

• Update docs

  #46 opened 3 years ago by MIWdlB
  0

• Report overlap between localisation methods

  #80 opened 3 years ago by MIWdlB
  0

• Add CFF file for easy citation

  #79 opened 3 years ago by MIWdlB
  0

• update print summary

  #77 opened 3 years ago by MIWdlB
  1

• Sphinx documentation

  #40 opened 3 years ago by MIWdlB
  1

• Add .vscode to .gitignore

  #69 opened 3 years ago by MIWdlB
  0

• Start writing DFT in DFT functions

  #30 opened 3 years ago by AlexisRalli
  3

• Set up to get results.

  #38 opened 3 years ago by MIWdlB
  2

• Update `notebooks/3. embed`

  #71 opened 3 years ago by MIWdlB
  0

• Basic active space reduction

  #64 opened 3 years ago by MIWdlB
  0

• Draw molecule input formatting

  #68 opened 3 years ago by MIWdlB
  3

• Converter should validate input intermediate

  #66 opened 3 years ago by MIWdlB
  0

• Plotting of structures not working properly...

  #61 opened 3 years ago by AlexisRalli
  1

• Path input not correctly handled by HamConverter

  #60 opened 3 years ago by MIWdlB
  0

• add localization threshold param to embed.nbed and driver.NbedDriver

  #51 opened 3 years ago by AlexisRalli
  1

• Active atoms = 0 or all

  #56 opened 3 years ago by MIWdlB
  1

• Change structure search to utility function

  #54 opened 3 years ago by AlexisRalli
  1

• Clean up variable names

  #45 opened 3 years ago by AlexisRalli
  2

• Log initialisation crashes on QLM

  #52 opened 3 years ago by MIWdlB
  0

• Re-enable CICD for pull requests

  #36 opened 3 years ago by MIWdlB
  1

• Tests

  #47 opened 3 years ago by MIWdlB
  1

• Reduce CI/CD time

  #49 opened 3 years ago by MIWdlB
  1

• Update most of embed.py functionality to implement theory correctly

  #37 opened 3 years ago by AlexisRalli
  2

• Change name of Repo

  #23 opened 3 years ago by MIWdlB
  1

• Save the output

  #24 opened 3 years ago by MIWdlB
  1

• Writing Localization Functions

  #26 opened 3 years ago by AlexisRalli
  0

• Allow mix and match config or cli input

  #27 opened 3 years ago by MIWdlB
  0