Commits

Branch selector

master

User selector

All users

All time

Commit history

Commits on Jan 23, 2025

• Fixed the previous bugfix to work with bigger systems

  markus-kari

  committed
  61f3e79View commit details

  Copy full SHA for 61f3e79

  Browse repository at this point

• Fixed the atomic level vs. systemic level orbital energy bug

  markus-kari

  committed
  daeae68View commit details

  Copy full SHA for daeae68

  Browse repository at this point

• Recovered the right way to calculate energy

  markus-kari

  committed
  269a987View commit details

  Copy full SHA for 269a987

  Browse repository at this point

Commits on Oct 30, 2024

• Fixed the d orbital before p orbital and partially filled s orbital bugs

  markus-kari

  committed
  d227977View commit details

  Copy full SHA for d227977

  Browse repository at this point

Commits on Oct 24, 2024

• Update elements.py

  Show description for 4769779
  pekkosk

  authored
  4769779View commit details

  Copy full SHA for 4769779

  Browse repository at this point

Commits on Aug 19, 2024

• Update mulliken.py

  Show description for ea46d90
  pekkosk

  authored
  ea46d90View commit details

  Copy full SHA for ea46d90

  Browse repository at this point

• Merge pull request #33 from mbagheri20/master

  Show description for e305fdd
  pekkosk

  authored
  e305fddView commit details

  Copy full SHA for e305fdd

  Browse repository at this point

Commits on Aug 16, 2024

• changing libxc link

  mbagheri20

  committed
  a279849View commit details

  Copy full SHA for a279849

  Browse repository at this point

Commits on Apr 14, 2024

• add write function

  mbagheri20

  committed
  2315db6View commit details

  Copy full SHA for 2315db6

  Browse repository at this point

• update test

  mbagheri20

  committed
  fb5605bView commit details

  Copy full SHA for fb5605b

  Browse repository at this point

• change trajectory

  mbagheri20

  committed
  2aa5621View commit details

  Copy full SHA for 2aa5621

  Browse repository at this point

• update ase command and py3

  mbagheri20

  committed
  0340339View commit details

  Copy full SHA for 0340339

  Browse repository at this point

Commits on Feb 14, 2022

• Update hb2skf.py

  Show description for 4d86272
  pekkosk

  authored
  4d86272View commit details

  Copy full SHA for 4d86272

  Browse repository at this point

• Update hb2skf.py

  Show description for 42e86e1
  pekkosk

  authored
  42e86e1View commit details

  Copy full SHA for 42e86e1

  Browse repository at this point

Commits on Feb 11, 2022

• Update dftb.py

  Show description for 9919029
  pekkosk

  authored
  9919029View commit details

  Copy full SHA for 9919029

  Browse repository at this point

Commits on Jan 21, 2022

• Update element.py

  Show description for cc441a5
  pekkosk

  authored
  cc441a5View commit details

  Copy full SHA for cc441a5

  Browse repository at this point

Commits on Aug 31, 2021

• Added Fe

  pekkosk

  authored
  1e90b2eView commit details

  Copy full SHA for 1e90b2e

  Browse repository at this point

Commits on Aug 19, 2020

• Merge pull request #29 from martin-stoehr/master

  Show description for f0e3808
  pekkosk

  authored
  f0e3808View commit details

  Copy full SHA for f0e3808

  Browse repository at this point

Commits on Aug 18, 2020

• Remove not implemented hybrids from README

  martin-stoehr

  authored
  c8c92bbView commit details

  Copy full SHA for c8c92bb

  Browse repository at this point

• remove interface for not implemented hybrids

  martin-stoehr

  committed
  fbf8bb9View commit details

  Copy full SHA for fbf8bb9

  Browse repository at this point

Commits on Apr 29, 2020

• Update wedge.py

  Show description for 53a9345
  pekkosk

  authored
  53a9345View commit details

  Copy full SHA for 53a9345

  Browse repository at this point

• Update wedge.py

  Show description for cbc8734
  pekkosk

  authored
  cbc8734View commit details

  Copy full SHA for cbc8734

  Browse repository at this point

• Update wedge.py

  Show description for 43ac379
  pekkosk

  authored
  43ac379View commit details

  Copy full SHA for 43ac379

  Browse repository at this point

• Update wedge.py

  Show description for 6d88375
  pekkosk

  authored
  6d88375View commit details

  Copy full SHA for 6d88375

  Browse repository at this point

Commits on Apr 18, 2020

• Woods-Saxon confinement potential, handling of not implemented Hybrid xc, and minor fixes for array-based, native PW92 xc

  martin-stoehr

  committed
  5f3cc7bView commit details

  Copy full SHA for 5f3cc7b

  Browse repository at this point

Commits on Apr 4, 2020

• PW92:native hotbit xc, pw92: libxc xc

  martin-stoehr

  committed
  963a46cView commit details

  Copy full SHA for 963a46c

  Browse repository at this point

Commits on Apr 3, 2020

• tested new derivation, failed. Switched back to previous version

  martin-stoehr

  committed
  4803af0View commit details

  Copy full SHA for 4803af0

  Browse repository at this point

Commits on Apr 2, 2020

• clean-up .trj and .cal files

  martin-stoehr

  committed
  4e051bcView commit details

  Copy full SHA for 4e051bc

  Browse repository at this point

• libxc interface for KSAllElectron

  martin-stoehr

  committed
  da83feeView commit details

  Copy full SHA for da83fee

  Browse repository at this point

Commits on Feb 4, 2020

• Update data.py

  Show description for 510358d
  pekkosk

  authored
  510358dView commit details

  Copy full SHA for 510358d

  Browse repository at this point

Commits on Dec 5, 2018

• Remove pickletrajectories

  pekkosk

  committed
  afa0151View commit details

  Copy full SHA for afa0151

  Browse repository at this point

Commits on May 31, 2018

• Merge pull request #21 from danielguterding/master

  Show description for df79076
  pekkosk

  authored
  df79076View commit details

  Copy full SHA for df79076

  Browse repository at this point

• Fixed check for None in get_band_energies.

  

  Daniel Guterding

  committed
  7fdc719View commit details

  Copy full SHA for 7fdc719

  Browse repository at this point

Commits on Apr 25, 2018

• Update grids.py

  Show description for 4b7f313
  pekkosk

  authored
  4b7f313View commit details

  Copy full SHA for 4b7f313

  Browse repository at this point

Commits on Apr 23, 2018

• Update fitting.py

  Show description for ee23c10
  pekkosk

  authored
  ee23c10View commit details

  Copy full SHA for ee23c10

  Browse repository at this point