Code

Draft: BandFragmentJob#130

Code

Draft

patrickmelix wants to merge 33 commits intoSCM-NV:trunkSCM-NV/PLAMS:trunkfrom patrickmelix:pEDApatrickmelix/PLAMS:pEDACopy head branch name to clipboard

+582-10

Commits

Commits on Jun 19, 2024

• first draft of bandfragment and nocv multijob recipes

  patrickmelix

  committed
  0c696bc

Commits on Jun 28, 2024

• Merge branch 'master' into pEDA

  patrickmelix

  committed
  291acdd

Commits on Jul 31, 2024

• fix depreceated sphinx add_stylesheet

  patrickmelix

  committed
  1d2240e

• more work on bandfragment

  patrickmelix

  committed
  0a5ee75

• documentation

  patrickmelix

  committed
  af4d761

Commits on Aug 8, 2024

• code example

  patrickmelix

  committed
  9024089

• fix error in results, add loading of optimized sp, add loading of NOCV

  patrickmelix

  committed
  4c9f248

Commits on Aug 14, 2024

• fix relative restart paths not working by using symlinks

  patrickmelix

  committed
  e05a365

Commits on Aug 19, 2024

• fix non-working adffragment

  patrickmelix

  committed
  b99ff4a

Commits on Aug 26, 2024

• Update results collector of ADFFragmentResults, now get the full eda results

  patrickmelix

  committed
  6091022

Commits on Aug 27, 2024

• some work on NOCV

  patrickmelix

  committed
  6f7198d

• fix add_to_instance import as suggested

  patrickmelix

  committed
  a8ce54b

• formatting with black

  patrickmelix

  committed
  f5893be

• move example to file

  patrickmelix

  committed
  1092503

• Merge branch 'master' into pEDA

  patrickmelix

  committed
  81f2d7f

• fix relative path of doc example

  patrickmelix

  committed
  e6aafb6

• add NOCVBandFragmentJob to doc

  patrickmelix

  committed
  6c9af4e

• run black on bandfrag.py

  patrickmelix

  committed
  aa3e066

Commits on Sep 12, 2024

• Revert "fix non-working adffragment"

  Show description for beefc24
  patrickmelix

  committed
  beefc24

• fix revert

  patrickmelix

  committed
  3674eba

Commits on Sep 25, 2024

• move optimized fragments from BAND into ADF, enable frag specific settings

  patrickmelix

  committed
  dd3be2d

Commits on Oct 22, 2024

• adffragment check routine that does something useful

  patrickmelix

  committed
  3e52686

• run black on adffragment

  patrickmelix

  committed
  b9db468

• Merge branch 'master' into pEDA

  patrickmelix

  committed
  3886d3f

• now with correct black options

  patrickmelix

  committed
  f4a60d1

• remove unused import

  patrickmelix

  committed
  483b792

Commits on Nov 22, 2024

• adffragment add eigenvalue and oi extraction

  patrickmelix

  committed
  cb5f32c

Commits on Dec 4, 2024

• add check_nocv_eigenvalues

  patrickmelix

  committed
  5e8947a

• fix bad .full. insertion

  patrickmelix

  committed
  8e00e64

• Merge branch 'master' into pEDA

  patrickmelix

  committed
  a4a8fb1

• run black

  patrickmelix

  committed
  ae45260

• fixing doc issues

  patrickmelix

  committed
  d3af820

• fix doc relative link

  patrickmelix

  committed
  067fe8e