Code

New Gaussian job and handlers#328

Code

Merged

janosh merged 93 commits intomastermaterialsproject/custodian:masterfrom gaussianmaterialsproject/custodian:gaussianCopy head branch name to clipboardApr 24, 2024

+2,205-1

Commits

Commits on Jun 1, 2021

• Add the start of the Gaussian handler

  rashatwi

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  8308bdf

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• Add the start of the Gaussian job

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• Add the start of the Gaussian custodian

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Commits on Jun 4, 2021

• Add matplotlib to requirements

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  6a36c48

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• Define better_scf_guess job

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• Correct scf cycles error handling

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• Add an option to check convergence as a function of iterations

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• Implement opt_steps error handling

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• Implement solute_solvent_surface error handling

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Commits on Jun 9, 2021

• Change integration grid

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• Update Gaussian integration grids

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  7df3b8c

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• Generate a better geom guess at a lower LOT

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  7cd6617

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• Update better_guess job to be used with OPT and SCF job types

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Commits on Jun 14, 2021

• Add more error definitions

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  9d69ef3

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• Add integral keyword to route_parameters

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• Remove empty spaces in route_params dict

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  19fb6d0

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• Plot convergence only if data is available

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• Restart opt calc if it appears to be converging

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  6e6214e

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• Correct torsion error handler

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  d8c690a

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• Cleanups

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  91d26c6

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• Handle more errors

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  e9d9638

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• Cleanups

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Commits on Jun 15, 2021

• Correct how the integration grid is read

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  47347c0

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• Correct the conversion of convergence data to floats

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Commits on Jun 16, 2021

• Correct the error of internal coords by performing opt using cart coords and disabling symmetry

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  0826ba5

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Commits on Jun 21, 2021

• Handle insufficient memory

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  ba6e3d7

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Commits on Jul 17, 2021

• Fix bug in reading scf parameters

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Commits on Aug 18, 2021

• Add wall time handler

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  1c33bfa

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• Postprocess job

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Commits on Mar 13, 2024

• Add the start of the Gaussian handler

  rashatwi

  committed
  9c0dcd1

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• Add the start of the Gaussian job

  rashatwi

  committed
  d778b99

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• Add the start of the Gaussian custodian

  rashatwi

  committed
  9a6668a

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• Define better_scf_guess job

  rashatwi

  committed
  054c17e

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• Correct scf cycles error handling

  rashatwi

  committed
  f842f87

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• Add an option to check convergence as a function of iterations

  rashatwi

  committed
  f3e89c0

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• Implement opt_steps error handling

  rashatwi

  committed
  3fd4820

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• Implement solute_solvent_surface error handling

  rashatwi

  committed
  c3abf4d

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• Change integration grid

  rashatwi

  committed
  42ba6c4

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• Update Gaussian integration grids

  rashatwi

  committed
  47e9878

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• Generate a better geom guess at a lower LOT

  rashatwi

  committed
  0a8e8e7

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• Update better_guess job to be used with OPT and SCF job types

  rashatwi

  committed
  9113286

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• Add more error definitions

  rashatwi

  committed
  3cd9d00

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• Add integral keyword to route_parameters

  rashatwi

  committed
  5e01a40

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• Remove empty spaces in route_params dict

  rashatwi

  committed
  685adff

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• Plot convergence only if data is available

  rashatwi

  committed
  3f3e0f2

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• Restart opt calc if it appears to be converging

  rashatwi

  committed
  0b81498

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• Correct torsion error handler

  rashatwi

  committed
  cd7d0dc

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• Cleanups

  rashatwi

  committed
  081ac1e

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• Handle more errors

  rashatwi

  committed
  f4539d9

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• Cleanups

  rashatwi

  committed
  178af9d

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• Correct how the integration grid is read

  rashatwi

  committed
  c84f8d2

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• Correct the conversion of convergence data to floats

  rashatwi

  committed
  672867a

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• Correct the error of internal coords by performing opt using cart coords and disabling symmetry

  rashatwi

  committed
  345a641

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• Handle insufficient memory

  rashatwi

  committed
  2e1442f

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• Fix bug in reading scf parameters

  rashatwi

  committed
  762e12f

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• Add wall time handler

  rashatwi

  committed
  545dbf5

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• Postprocess job

  rashatwi

  committed
  f3bbc83

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• Add gaussian dependencies

  rashatwi

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Commits on Mar 21, 2024

• Add docstrings and use directory as input arg

  rashatwi

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• Add terminate function to kill Gaussian job

  rashatwi

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  cb9be17

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• Update Gaussian custodian version

  rashatwi

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  59b8816

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• Use directory as input

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  e6e40de

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• Bug fixes

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• Linting

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  152eb5b

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• Linting

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  65873a6

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• Update Gaussian custodian version

  rashatwi

  committed
  37fa11f

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• Cleanups

  rashatwi

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  b59ad4d

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• Remove old backup_gaussian_files function

  rashatwi

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  bdf7ec5

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• Add Gaussian handler docstrings

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  8c32c20

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• Update docstrings

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Commits on Mar 26, 2024

• Update docstrings

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  39f6879

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• Fix typo in WallTimeErrorHandler

  rashatwi

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  aedda5a

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• Add Gaussian tests

  rashatwi

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  2f08c8b

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• Add Gaussian test files

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• Deactivate better guess after running test

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• Deactivate better guess after running test

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  2da62df

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• Remove duplicate tearDown func

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  c660c03

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• Correct class name

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• Change rwf assertion statement

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  282f5ee

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• Linting

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  b23ac85

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• Bug fix in matching error type

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  c6b31f9

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Commits on Mar 28, 2024

• Replace actual Gaussian checkpoint files with mock ones

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Commits on Mar 29, 2024

• Gzip Gaussian output files

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Commits on Mar 30, 2024

• move matplotlib import into _monitor_convergence

  janosh

  committed
  1f8e2a6

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• add type annotations to GaussianJob

  janosh

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Commits on Mar 31, 2024

• Change better_guess func name in tests

  rashatwi

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Commits on Apr 3, 2024

• Add type annotations to GaussianErrorHandler

  rashatwi

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  6ba9a40

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• float instead of int | float for mem

  rashatwi

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  b64c436

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• New Gaussian plugin (#325)

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  rashatwi

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• ruff str format fixes, date assert refactor, rename test jobs

  janosh

  committed
  851512c

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Commits on Apr 23, 2024

• Fix issue with gaussian .gz files

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Commits on Apr 24, 2024

• Merge branch 'master' into pr/rashatwi/331

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• Merge branch 'gaussian' into pr/rashatwi/331

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