Code

Update Quantum Espresso calculator#325

Code

Merged

gelzinyte merged 22 commits intomainlibAtoms/workflow:mainfrom ase_version_qelibAtoms/workflow:ase_version_qeCopy head branch name to clipboardJul 30, 2024

+96-132

Commits

Commits on Jul 2, 2024

• save before pull

  

  hjung

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  724a246

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• espresso modification for new ase & minhop fix

  

  hjung

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  82182fb

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Commits on Jul 3, 2024

• pytest

  

  hjung

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  f818c77

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• change save_calc_results and remove commented line

  

  jungsdao

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  fa63830

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• test qe modified

  jungsdao

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  9637841

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• save small changes

  jungsdao

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  5c8d6ff

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• change test_remote_run.py

  jungsdao

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  d0a15f7

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Commits on Jul 15, 2024

• patch applied

  jungsdao

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  751ae67

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Commits on Jul 22, 2024

• QE Tests appear to pass

  bernstei

  committed
  6eeec7e

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• Do QE tests using user's default config file. Update complete_test.tin and github CI test to be consistent

  bernstei

  committed
  6eb4161

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• undid a change tht messed up keeping track of modified configs results

  gelzinyte

  committed
  6a18c9b

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• some changes

  gelzinyte

  committed
  ab53d8a

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• Merge branch 'ase_version_qe' of ssh://github.com/libAtoms/workflow into ase_version_qe

  bernstei

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  c71e03a

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Commits on Jul 29, 2024

• keep the reseting of the configs, assuming modification by the calculator

  gelzinyte

  committed
  6486555

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• qe_profile_and_pseudo -> qe_pseudo

  gelzinyte

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  f0e33d4

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• Merge branch 'main' into ase_version_qe

  gelzinyte

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  69bea74

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• Fix pytest.skip in QE test

  bernstei

  committed
  1b04a56

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• Update test_minimahopping.py to be consistent with info/arrays fields set by minima hopping wfl wrapper

  bernstei

  committed
  0140cca

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• github CI create ASE_CONFIG_PATH in default location, so env var isn't needed

  bernstei

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  ed14114

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• typo in github CI pytest

  bernstei

  committed
  36b59f0

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• Fix github CI ASE config, clean up espresso check pytest skipif

  bernstei

  committed
  845f2da

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• Change remote run QE test to use global ASE config for profile

  bernstei

  committed
  6b014c9

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