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Add support for PseudoDojo v0.5 standard/stringent #34

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merged 3 commits into from
Nov 23, 2023
Merged

Add support for PseudoDojo v0.5 standard/stringent #34

merged 3 commits into from
Nov 23, 2023

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mbercx
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@mbercx mbercx commented Nov 15, 2023 •
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Fixes #24
Fixes #36

@mbercx mbercx mentioned this pull request Nov 15, 2023
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mbercx commented Nov 15, 2023

@qiaojunfeng I think I got most/all of the new pseudopotentials of v0.5 of the PseudoDojo. To be honest I only made changes when I failed to submit, so there might still be some missing. ^^

Have a look to see if my choices for pswfcs and semicores seem sensible to you. So far most of our wannierizations looked pretty solid.

There is also a change for the NSCF step, setting calculation from nscf to bands. I forgot the motivation, to be honest. Was it because we provide the k-points as a list instead of a mesh? 🤔

@qiaojunfeng qiaojunfeng mentioned this pull request Nov 16, 2023
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@mbercx mbercx force-pushed the support/epw-workchains branch from f1806ac to e447bfb Compare November 17, 2023 16:32
@mbercx mbercx changed the title Support for EPW work chains Add support for PseudoDojo v0.5 standard/stringent Nov 17, 2023
@mbercx mbercx force-pushed the support/epw-workchains branch from e447bfb to 1f239a9 Compare November 18, 2023 11:36
@mbercx mbercx requested a review from qiaojunfeng November 18, 2023 11:36
@mbercx
✨ Add script to generate PseudoDojo semicore JSON files
e5bd967 
Add a script to automatically generate the JSON files that indicate the semicore
orbitals. It uses some very rudimentary heuristics to determine which of the
pseudo wave functions should be considered semicore, tuned to properly
regenerate the existing JSON files for PseudoDojo v0.4 LDA and PBE "standard".

The script is added to a new `dev` directory, which can be used to house scripts
that are only really useful to developers/maintainers of the package. In line
with this, a `dev` optional dependency list is set up in the `pyproject.toml`
for packages required to run these development tools.
@mbercx
📚 Add developer section on pseudo potentials
1a21a5e
@mbercx mbercx force-pushed the support/epw-workchains branch from 1f239a9 to c6642fa Compare November 18, 2023 11:46
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mbercx commented Nov 18, 2023

@qiaojunfeng I bit the bullet and looked into a way of automatically generating the semicore JSON files. It can successfully regenerate the PseudoDojo JSON files you already supported, but obviously the heuristic for determining what states are semicore is a bit constructed to achieve this.

Improvements most welcome! And kudos to @elinscott for the upf_tools package, helped me a bunch.

qiaojunfeng
qiaojunfeng reviewed Nov 20, 2023
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dev/test_pseudos.py Outdated Show resolved Hide resolved
@mbercx
✨ Add semicore support for PseudoDojo v0.5 PBE
fbd9f4a 
Generate the JSON files indicating the semicore orbitals for PseudoDojo v0.5
PBE, including the `standard` and `stringent` protocols.

To show the efficacy of the script used to generate the JSON files, the JSONs
containing the semicores for PseudoDojo v0.4 LDA/PBE standard have also been
regenerated.

Additionally, the "stringent" versions of the PseudoDojo v0.4 PBE/LDA versions
are also generated.

To test that all pseudo potentials are truly supported, a sanity test is added
which checks that the `get_pseudo_orbitals()` function can find all pseudos for
the supported families.
@mbercx mbercx force-pushed the support/epw-workchains branch from c6642fa to fbd9f4a Compare November 23, 2023 15:31
@mbercx mbercx requested a review from qiaojunfeng November 23, 2023 15:32
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Thanks a lot!

@qiaojunfeng qiaojunfeng merged commit 0db226c into aiidateam:main Nov 23, 2023
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@mbercx mbercx deleted the support/epw-workchains branch November 23, 2023 15:38
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Add full support for PseudoDojo 0.5 Provide support for PseudoDojo v0.5 (standard+stringent)
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@mbercx @qiaojunfeng