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Combine atomate2 vasp calc types (#764)
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* Merge atomate2 utils: 1: add MD calc type, 2: add SCF Line

* Add MD to generate.py

* Regenerate enums.py

* Update module docstring

* MD -> Molecular Dynamics

* Remove todo
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mjwen committed Aug 21, 2023
1 parent b4a864b commit 80b09f7
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2 changes: 1 addition & 1 deletion emmet-core/emmet/core/vasp/calc_types/__init__.py
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@@ -1,4 +1,4 @@
from pathlib import Path
"""Module defining vasp calculation types."""

try:
import emmet.core.vasp.calc_types.enums
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