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

Surface flows #24

Merged
merged 32 commits into from
Dec 4, 2024
Merged

Surface flows #24

merged 32 commits into from
Dec 4, 2024

Conversation

cote3804
Copy link
Owner

@cote3804 cote3804 commented Dec 4, 2024

Summary

Large improvements made to schemas and JdftxInputGenerator as well as old file cleanup.

  • JDFTxInputGenerator now calculates kpoint-folding, magnetization, nbands, coulomb-interaction, and mu.
  • CalculationOutput has more parsed information
  • CalculationInput has more parsed information

These changes also make the code current with parser updates in pymatgen. Two new tests were added to check coulomb-truncation-embed calculation and that TaskDoc attributes are created as expected.

soge8904 and others added 30 commits November 1, 2024 12:31
@soge8904
Changed mock_cwd fixture in jdftx conftest to return a string instead…
eb8e663 
… of PosixPath.
@cote3804
Added k-point calculation in JdftxInputGenerator and default BEAST co…
67c2991 
…nfig
@cote3804
moved jobs to adsroption.py
a4fc048
@cote3804
Updated base JDFTX set generator.
ea2af62
@cote3804
Added defaults to configuration yamls in jdftx/sets
20772d7
@cote3804
Added JDFTX_PSEUDOS_DIR to settings.py
4c99994
@cote3804
cleaning up small file changes
f50e8fb
@cote3804
Fixes for base set generator
75b4488
@cote3804
BaseJdftxSet.yaml tag syntax fix
a93edf8
@cote3804
automatic magnetic moment setting
9826057
@cote3804
f string fix in JdftxInputGenerator
2c1fb07
@cote3804
Added schema attributes
a90e4df
@cote3804
Merge branch 'main' into tests
e299f0a 
Merging main into tests to include adsorption flows from VASP
@cote3804
Merge branch 'surface_flows' into tests
5fea4e4 
Merging surface_flows to test new schemas and jobs
@cote3804
fixed Enum syntax error
44d5260
@cote3804
new emptry files for schemas tests
dc4608b
@cote3804
Merge branch 'schemas' into tests
ed6a8f4 
Merging schemas to get Enums fix
@cote3804
Added TaskDoc Schema test
ade28de
@cote3804
Schema fixes. Compliant with initial TaskDoc test
a2fc932
@cote3804
Merge branch 'schemas' into tests
9d39fac 
Merging Schemas so that Schemas test works
@cote3804
pseudopotentials and run command cleanup
867e149
@cote3804
cleaning up file name defaults
ac54256
@cote3804
elec-nbands fix to be current with parsers
926d3b2
@cote3804
another elec-n-bands fix
cf03560
@cote3804
Convergence schema change for parser compliance
71d9d6d
@cote3804
user_settings update in get_input_set
9db7599
@cote3804
cartesian coordinate default for coulomb-truncation setting
5a3e014
@cote3804
coulomb-truncation-embed calculation fixes
5f0419b
@cote3804
added test to check coulomb-truncation-embed
dda6434
@cote3804
pre-commit compliance and old file cleanup
4124d4b
@cote3804 cote3804 merged commit 9a5ea38 into main Dec 4, 2024
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.
2 participants
@cote3804 @soge8904