Hiphive trial #9
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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2024.2.23 to 2024.3.1. - [Release notes](https://github.com/materialsproject/pymatgen/releases) - [Changelog](https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md) - [Commits](materialsproject/pymatgen@v2024.2.23...v2024.3.1) --- updated-dependencies: - dependency-name: pymatgen dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [pydantic](https://github.com/pydantic/pydantic) from 2.6.2 to 2.6.3. - [Release notes](https://github.com/pydantic/pydantic/releases) - [Changelog](https://github.com/pydantic/pydantic/blob/main/HISTORY.md) - [Commits](pydantic/pydantic@v2.6.2...v2.6.3) --- updated-dependencies: - dependency-name: pydantic dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
temporarily commenting out quality control job
1. using replace instead of add in hiphive_static_calcs job 2. ensuring that the given structure. in primitive, if not then converting to prim structure. 3. updated logic to write the FC_3rd order file 4. ruff fixes 5. added support of amabte, shengbte, and phono3py in LTC calculation 6. updated logic to only use lambda=0 for TI, when imag_modes_bool = False
1. ruff fixes 2. updated class attributes 3. added bulk modulus to the metadata 4. #TODO: Implement Quality Control Job 5. updated fireworks config for each job 6. updated definition to extract phonon dispersion 7. updated definition to extract LTC, depending upon whether or not renormalization was performed. 8. updated name of the flow
using tags in accordance with atomate LD workflow
1. supports shengBTE, almaBTE & phono3py as of now. 2. before running any of these calculators, make sure to successfully compile them as explained on their respective websites. 3.Also, remember to put the execution command for each of these calculators in atomate2.yaml file
the decision is now made based on whether n_imaginary > 0 from the fitting_data.json @ 0K
1. largest displacement is based on the avg row (periodic table) number of the compound. 2. displacements are skewed towards the large displacement 3. # of displaced structures to generate depends on the n_structures, which depends upon the symmetry of the primitive structure 4. smallest displacement is fixed at 0.01 Å
1. added a job that creates multiples sub jobs for each hiphive fitting and then collects the fitting data & the fcs. fcp, cluster space and other properties corresponding to the best cutoff! 2. setting the min # of displ to 4 & max # of displ to 60
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Summary
hiphive_trial branch should eventually be deleted and merged into hiphive branch.
hiphive_trial branch has been created to avoid pinging the people who have subscribed to atomate2, after every commit has been made.
Additional dependencies introduced (if any)
TODO (if any)
WIP
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.
Before a pull request can be merged, the following items must be checked:
The easiest way to handle this is to run the following in the correct sequence on
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