Update README.md #311
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Update README.md #311
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JaGeo
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Jan 9, 2025
* add some drafts * pre-commit auto-fixes * restructure and rely on flow instead * restructure and rely on flow instead * pre-commit auto-fixes * more restructuring of completeworkflow * pre-commit auto-fixes * more restructuring of completeworkflow * bring the workflow more in shape * pre-commit auto-fixes * fix the workflow stepwise * pre-commit auto-fixes * fix some more probles * pre-commit auto-fixes * hard code displacement to 0.01 in benchmark, fix other more issues in workflow * pre-commit auto-fixes * fix more logic problems * make outputs nicer * pre-commit auto-fixes * fix a bunch of tests in auto phonons after the new changes * fix more tests * fix benchmark tests * daza * fix more tests * fix pre database position for all workflows * add more documentaion and fix number of jobs, addition of get_output * pre-commit auto-fixes * add more documentation * fix list comprehension * pre-commit auto-fixes * mace stuff * add to data * add to data * add autoplex preprint to readme (#309) * Update README.md * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Update README.md (#310) * Update README.md * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Update README.md (#311) * fix ranom seed for structures that are too similar * pre-commit auto-fixes * fix ranom seed for structures that are too similar * pre-commit auto-fixes * default random seed * default random seed * fix write benchmark generation beyond runs in jobflow * pre-commit auto-fixes * fix random seed and add strict tests * fix lorbit problems * fix test * fix test * fix rms computation * pre-commit auto-fixes * add one more test * add documentation * add hint on the default displacement * add hint on the default displacement * fix phonon data generation * pre-commit auto-fixes * clean up * fix references * add test for stratisfied split * fix doc issues and data issues * pre-commit auto-fixes * fix doc issues and data issues * pre-commit auto-fixes * fix import issues * pre-commit auto-fixes * fix import issues * pre-commit auto-fixes * add test for pre-database * deactivate filter* on test data * pre-commit auto-fixes * Add tests for test file sizes * pre-commit auto-fixes * remove definition * fix output of do_ * pre-commit auto-fixes * extend test to more generations and fix dft reference passing * pre-commit auto-fixes * fix doc * fix doc * fix doc * fix doc * pre-commit auto-fixes * try increasing myst heading anchors * try adding back _all__ block * add try except block in rmse calculation * pre-commit auto-fixes * fix some more None issues * pre-commit auto-fixes * fix some more None issues * fix some more None issues * pre-commit auto-fixes * test iterative_phonon_flow.py * test iterative_phonon_flow.py fix * fix format * fix confusing list outputs * pre-commit auto-fixes * very small fixes * extend gluexml unit test * Update src/autoplex/data/common/jobs.py Co-authored-by: J. George <JaGeo@users.noreply.github.com> * pre-commit auto-fixes * fix linting * improve function name and decription, improve the related unit test --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Co-authored-by: QuantumChemist <c.zitlau@live.com> Co-authored-by: Christina Ertural <52951132+QuantumChemist@users.noreply.github.com>
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add preprint also to workflow overview