Code

Improvements to ORCA support#207

Code

Merged

YHordijk merged 43 commits intomainTheoChem-VU/TCutility:mainfrom 122-expand-the-orcajobTheoChem-VU/TCutility:122-expand-the-orcajobCopy head branch name to clipboardApr 25, 2024

+230-39

Commits

Commits on Feb 7, 2024

• Added a few methods and reference wavefunctions. Also add QRO, ghost_atoms and basis_set methods.

  YHordijk

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  52322be

• Multiplity is spinpol + 1

  YHordijk

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  4a92ab6

• Fixed a typo in useqros

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  8301c3d

Commits on Feb 8, 2024

• Moved main settings to a new place

  YHordijk

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  dfb5685

• Implemented base_job, this allows you to make a common job that will be used to build new ones more quickly

  YHordijk

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  89c127f

• Revert "Implemented base_job, this allows you to make a common job that will be used to build new ones more quickly"

  Show description for 9703366
  YHordijk

  committed
  9703366

• Revert "Moved main settings to a new place"

  Show description for 66bd6eb
  YHordijk

  committed
  66bd6eb

Commits on Feb 11, 2024

• Added the recipe for the CP correction calculation using orca. I will clean it up

  YHordijk

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  5764dd0

• Fixed a typo in the reference method

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  f64dab8

• Added an issue with reading ORCA calculations that use ghost atoms

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  f618e8d

Commits on Feb 12, 2024

• Added a method to add main settings

  YHordijk

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  8de2982

• Merge remote-tracking branch 'origin/122-expand-the-orcajob' into 122-expand-the-orcajob

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  b9e0727

Commits on Feb 13, 2024

• Removed LARGEPRINT by default

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  d966fea

• Now checking if ghost atoms are used, if they are reduce number of processes used to prevent ORCA errors

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  e5dbaa0

Commits on Feb 19, 2024

• Added the remove_main method for removing keys from main without case-sensitivity

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  9c7b493

• Added the __casefold_main method because it is no longer needed

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  d7f81d9

• Changed some default main keys to be upper case

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  aebb28c

• Improved some error message

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  146ff3d

Commits on Mar 18, 2024

• For now testing working with TMPDIRs

  YHordijk

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  4b177fc

• Implemented an option to use tmpdir for ORCAJob

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  6571b4d

• Now checking if we can use slurm before using TMPDIR

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  7d747ca

Commits on Mar 20, 2024

• output was written to the wrong directory. Now writing to workdir instead of slurm_submitdir

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  7c5846d

• Now catching and ignoring errors for orca calculations

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  8ed5ba8

Commits on Mar 21, 2024

• Printing errors again

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  071b134

• Printing errors again

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  73a88df

• Now orca reader will check if the job is managed by slurm. This prevents it from submitting double jobs

  YHordijk

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  5872b88

• Now orca reader will check if the job is managed by slurm. This prevents it from submitting double jobs

  YHordijk

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  281ca4e

• Added an option to set flags for sbatch

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  a39adbd

• Added an option to set flags for sbatch

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  9a7f166

Commits on Apr 2, 2024

• Trying to simplify setting of memory and cores when using ghost atoms

  YHordijk

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  71aa7ae

Commits on Apr 5, 2024

• Merge pull request #196 from TheoChem-VU/main

  Show description for 3081cde
  YHordijk

  authored
  3081cde

Commits on Apr 15, 2024

• ADded the output_mol_path to OrcaJob, similar to AMSJob

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  75c4793

• You can now specify the number of atoms when supplying a molecule as a path

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  1f03f62

Commits on Apr 20, 2024

• Fixed a typo

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  aa9c2bc

• Removed unused code

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  cf58c3b

• Fixed a ruff issue

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  d45747a

• Now we set the orca_path to $(which orca) by default, if it was not supplied or found

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  1454c58

• Added some documentation

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  b954ef8

• Fixed an issue where molfiles were added using the xyz key instead of xyzfile

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  dfdf2c2

• Added the UNO reference wavefunction

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  5bb8ef3

• Fixed an issue where TSOpt was used instead of OptTS

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  8a5cc67

• Fixed an issue where append was called instead of add for set

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  505753f

Commits on Apr 25, 2024

• Added HF as a method

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  ba208f0