refactor ORCA calculator #916
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Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Albkat
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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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Upon the discussion with @marcelmbn, the |
marcelmbn
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Nov 28, 2023
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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.)
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…mentation Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
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* 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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update all ORCA-related code:
orca.f90anddriver.f90checkExeto validate the external binarychkInputandfirstArgComesFirstto check for ORCA input for certain keywords and their orderwriteOrcaInpexitstatdoes not catch OpenMPI-related ORCA crashes )