Dev/gp3 ipea #127
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Dev/gp3 ipea #127
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* fix inconsistencies in ORCA interface Signed-off-by: Marcel Müller <[email protected]> * make new default more consistent; allow setting to 'none' Signed-off-by: Marcel Müller <[email protected]> * reduce printout as nobody sees it anyway Signed-off-by: Marcel Müller <[email protected]> * forgot some return statements Signed-off-by: Marcel Müller <[email protected]> --------- Signed-off-by: Marcel Müller <[email protected]>
* initial work * new parallelization preliminary done * small fix in tests * commented unnecessary code * updated construction sites * hopefully fixed parallelization * small test fix * initial work * new parallelization preliminary done * small fix in tests * commented unnecessary code * updated construction sites * hopefully fixed parallelization * small test fix * only print when verbosity > 0, otherwise nothing is printed (bad) * pre-commit fixes * added ncores to config + implemented setting ncores for external programs * fixed tests * added check for number of cores available vs needed * pre-commit * test fix * fixed tm implementation * updated main.py * tqdm progress bar * updated dependencies * mypy types import * moved warnings in correct bracket * updated default config toml * added final output of molecules and timing * fixed time * better time info * print formatting * shift block setup to parallel.py Signed-off-by: Marcel Müller <[email protected]> * avoid UnboundLocalError Signed-off-by: Marcel Müller <[email protected]> * some code formatting and printout adjustments Signed-off-by: Marcel Müller <[email protected]> * shifted CHANGELOG entry to correct position Signed-off-by: Marcel Müller <[email protected]> * update CODEOWNERS file Signed-off-by: Marcel Müller <[email protected]> * parallelization unnecessary external calls in case of stop_event set fixed * test fix * extend stop_event check also for postprocessing part Signed-off-by: Marcel Müller <[email protected]> * Update src/mindlessgen/molecules/refinement.py Co-authored-by: Marcel Mueller <[email protected]> * coding practice * Update src/mindlessgen/generator/main.py Co-authored-by: Marcel Mueller <[email protected]> * Update src/mindlessgen/generator/main.py Co-authored-by: Marcel Mueller <[email protected]> * Update src/mindlessgen/generator/main.py Co-authored-by: Marcel Mueller <[email protected]> --------- Signed-off-by: Marcel Müller <[email protected]> Co-authored-by: Marcel Müller <[email protected]>
marcelmbn
requested review from
jonathan-schoeps and
lmseidler
as code owners
|
@lmseidler FYI, merged your contribution to SG's dev branch. |
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ORCAinterface #125