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updates for new lobster release compat
1 parent 9d34004 commit 4dbe453

2 files changed

Lines changed: 6 additions & 2 deletions

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src/atomate2/lobster/schemas.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -345,7 +345,7 @@ def from_directory(
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"orbital_resolved": False,
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"start": None,
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"summed_spins": False, # we will always use spin polarization here
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"type_charge": None,
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"type_charge": "Mulliken",
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**lobsterpy_kwargs,
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}
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tests/vasp/lobster/schemas/test_lobster.py

Lines changed: 5 additions & 1 deletion
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@@ -117,7 +117,11 @@ def test_lobster_task_document_non_gzip(lobster_test_dir, tmp_path):
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"""
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# copy test files to temp path
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copy_files(src_dir=lobster_test_dir / "lobsteroutputs/mp-2534", dest_dir=tmp_path)
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copy_files(
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src_dir=lobster_test_dir / "lobsteroutputs/mp-2534",
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dest_dir=tmp_path,
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allow_missing=True,
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)
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# Unzip test files to check if schema still works
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gunzip_files(tmp_path)
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