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refactor ORCA calculator #916

Merged
merged 2 commits into from
Nov 28, 2023
Merged

refactor ORCA calculator #916

merged 2 commits into from
Nov 28, 2023

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Albkat
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@Albkat Albkat commented Nov 25, 2023

update all ORCA-related code:

  1. enhance the readability of orca.f90 and driver.f90
  2. add checkExe to validate the external binary
  3. add chkInput and firstArgComesFirst to check for ORCA input for certain keywords and their order
  4. rewrite writeOrcaInp
  5. add an extra level of error handling (exitstat does not catch OpenMPI-related ORCA crashes )

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
@Albkat Albkat added the refactor Enhancing and optimizing source code for improved readability, maintainability, and performance label Nov 25, 2023
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Albkat commented Nov 25, 2023

In addition, I tested xtb in the wrapper mode for the ORCA to avoid issues like this #819.

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
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Albkat commented Nov 27, 2023

Upon the discussion with @marcelmbn, the checkExe and singlepoint subroutines for the xtb driver mode were updated.

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Looks good to me!
Tested the following functionalities on a sample SH3+ structure:

  • --driver "numgradpy <args>"
  • --tm
  • --orca

... and everything worked smoothly as expected.

However, for future PRs, I'd suggest decoupling formatting and "actual" code changes to keep it readable within the diff concept. (So that one can easily identify the relevant changes in the code so that not everything's green and red.)

@marcelmbn marcelmbn merged commit 26a3403 into grimme-lab:main Nov 28, 2023
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marcelmbn added a commit to marcelmbn/xtb that referenced this pull request Nov 28, 2023
…mentation

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* refactor ORCA calculator

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* update driver.f90

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

---------

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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2 participants