Code

Draft: BandFragmentJob#130

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patrickmelix wants to merge 34 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

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  0c696bc

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Commits on Jun 28, 2024

• Merge branch 'master' into pEDA

  patrickmelix

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  291acdd

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Commits on Jul 31, 2024

• fix depreceated sphinx add_stylesheet

  patrickmelix

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  1d2240e

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• more work on bandfragment

  patrickmelix

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  0a5ee75

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• documentation

  patrickmelix

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  af4d761

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Commits on Aug 8, 2024

• code example

  patrickmelix

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  9024089

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

  patrickmelix

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  4c9f248

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Commits on Aug 14, 2024

• fix relative restart paths not working by using symlinks

  patrickmelix

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  e05a365

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Commits on Aug 19, 2024

• fix non-working adffragment

  patrickmelix

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  b99ff4a

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Commits on Aug 26, 2024

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

  patrickmelix

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  6091022

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Commits on Aug 27, 2024

• some work on NOCV

  patrickmelix

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  6f7198d

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• fix add_to_instance import as suggested

  patrickmelix

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  a8ce54b

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• formatting with black

  patrickmelix

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  f5893be

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• move example to file

  patrickmelix

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  1092503

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• Merge branch 'master' into pEDA

  patrickmelix

  committed
  81f2d7f

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• fix relative path of doc example

  patrickmelix

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  e6aafb6

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• add NOCVBandFragmentJob to doc

  patrickmelix

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  6c9af4e

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• run black on bandfrag.py

  patrickmelix

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  aa3e066

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Commits on Sep 12, 2024

• Revert "fix non-working adffragment"

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  patrickmelix

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  beefc24

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• fix revert

  patrickmelix

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  3674eba

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Commits on Sep 25, 2024

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

  patrickmelix

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  dd3be2d

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Commits on Oct 22, 2024

• adffragment check routine that does something useful

  patrickmelix

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  3e52686

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• run black on adffragment

  patrickmelix

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  b9db468

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• Merge branch 'master' into pEDA

  patrickmelix

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  3886d3f

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• now with correct black options

  patrickmelix

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  f4a60d1

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• remove unused import

  patrickmelix

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  483b792

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Commits on Nov 22, 2024

• adffragment add eigenvalue and oi extraction

  patrickmelix

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  cb5f32c

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Commits on Dec 4, 2024

• add check_nocv_eigenvalues

  patrickmelix

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  5e8947a

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• fix bad .full. insertion

  patrickmelix

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  8e00e64

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• Merge branch 'master' into pEDA

  patrickmelix

  committed
  a4a8fb1

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• run black

  patrickmelix

  committed
  ae45260

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• fixing doc issues

  patrickmelix

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  d3af820

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• fix doc relative link

  patrickmelix

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  067fe8e

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Commits on Jan 14, 2025

• Merge branch 'master' into pEDA

  patrickmelix

  committed
  27080dc

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