Feat: GW workflow with VASP #808
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…e MVLGWSetGenerator
… band structure calculation
yanghan234
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This PR is ready for review now. In this PR, I have implemented a simple workflow to run GW calculations in atomate2 with the setup defined in the MVLGWSet in pymatgen. Here I summarize what has been done in more detail:
Please note that benchmarks of the setups are not done yet. One can only get the level of accuracy at the MVLGWSet. |
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Thanks for the PR. I've put some comments for you.
One thing to note is that in VASP v6.3 there is the option to do a single step GW calculation (i.e., no need for separate static+gw) which simplifies everything. E.g., see the manual here: https://www.vasp.at/wiki/index.php/Practical_guide_to_GW_calculations
As the MVL workflow is quite old, it could be nice to support this newer approach (potentially in a future PR).
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Thanks @yanghan234, this is almost there now. Please see the final comment (I believe we will need a PR to custodian to keep the calculation procedure optimal).
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I have updated the codes and testcases accordingly. Now, the NELM issue is solved. Once the PRs in emmet and pymatgen repos are merged, this PR should be good to go. Thanks for the comments. @utf |
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Awesome, thanks @yanghan234. |
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Hi @yanghan234 are you ok to update the emmet/pymatgen versions in |
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Thanks @utf. I updated the branch again, and made some modifications as you suggested. Please test it again and see if it is ready. Thank you! |
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Hi @utf, when you have a moment, could you kindly review the latest changes? I believe we’re close to finalizing everything, and I’d appreciate your insights before merging. Thank you very much! |
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Hi @utf, could you take a moment to review this PR? It’s nearly finalized. Thank you! |
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Hi @yanghan234, appologies for the delay. This looks good to go. |
* Added the Materials Virtual Lab GW Set to the repo and implemented the MVLGWSetGenerator * add a Materials Virtual Lab GW band structure maker * fix bug * rename MVLGWMaker * created a Flow that does all three stages (static, diag, gw) for a GW band structure calculation * fixed bug * update the mvl gw yaml file and explicity copy the magmon in it * update the gw workflow * Revert line 37 to original state and fixed a typo * update the class doc of MVLGWSetGenerator * rewrite job name * rewrite job name * make job and flow names short * update job name * change the method names to adjust for recent updates on the main branch * explicitly specify files to copy * copied all data files for gw test case * add testcase for running MVL GW workflow * modified the files needed to copy between jobs * fixed wrong assertation * added missing data files to run the tests * add a warning in the GW workflow * removed MVL GW set yaml file, instead, import from pymatgen * reorganize the mvl jobs * reorganize the mvl gw workflow * update test case for mvl gw workflow and update the test data * update the mvl gw workflow * update test case for mvl gw workflow and corresponding test data * Bump emmet-core from 0.84.2 to 0.84.3rc3 * updated test data for mvl g0w0 * removed MVLGWSetGenerator class; use MVLGWSet directly instead * removed deprecate comments * remove CONTCAR.gz, use CONTCAR instead
Summary
This is a work-in-progress PR to implement a GW workflow with VASP, as proposed in #800.
TODO