Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[WIP] add custodian modified incar settings to incar and modify tests #3284

Merged
merged 38 commits into from Aug 31, 2023
Merged

[WIP] add custodian modified incar settings to incar and modify tests #3284

merged 38 commits into from Aug 31, 2023

Conversation

SophiaRuan
Copy link
Contributor

Summary

Major changes:

  • feature 1: incar will update custodian added incar settings but will not change default incar settings

Problem:
I cannot update the incar settings with a new incar() method overriding DictSet incar. The test will all fail.

SophiaRuan and others added 30 commits August 28, 2023 14:37
@SophiaRuan
revise MatPESStaticSet, inherit from DictSet
f9e65f8
@SophiaRuan
edit the prev_incar documentation
b9269b5
@SophiaRuan
update test for MatPESStaticSet
04b8223
@SophiaRuan
remove assert EDIFF from test
77e151b
test MatPESStaticSet properly
a2cbfec
Merge branch 'matpes_revise' of https://github.com/SophiaRuan/pymatgen …
f988e36 
…into pr/3278
remove test from_dict
c9424b0
remove tests for user_incar_settings
b0c539f
remove redundant argument of +U option; split tests
4a3ef96
clean up
b7653bd
test POTCAR
7450f82
clean ups; correct default functional name from "PBE" to "PBE_54"
7d01f54
edit documentation
cde3f59
test functional and warnings related to funcitonals
a6ccad2
@pre-commit-ci
pre-commit auto-fixes
abaaa65
@SophiaRuan
add kpoints potcar_symbols and potcar functional tests
7a9d949
@SophiaRuan
add MatPESStaticSet and PBE54Base to known_hashes
a603e5d
@SophiaRuan
add potcar tests and remove unnecessary KPOINTS tests
226f0eb
@SophiaRuan
fix pytest.raises
d60c454
check kpoints
969845e
clean up
d00ffb9
fix test related to matgl; matgl default model changed; loose test fo…
74483f4 
…r accuracy
update matgl version; lossen accuracy check for matgl predictions
1cc3940
separately define xc functional and potcar functional; remove repetit…
63a4396 
…ive tests for potcar
ruff
ac0bc27
ruff
1b6c309
ruff again
7e68331
@pre-commit-ci
pre-commit auto-fixes
cbd6b77
ruff passed locally for sure
90b1acd
@shyuep
Merge branch 'master' into pr/3278
f3c2b38
@shyuep shyuep merged commit dd40bb3 into materialsproject:master Aug 31, 2023
22 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

None yet
2 participants
@SophiaRuan @shyuep