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AntObiutf
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[WIP] Documentation update (#850)
* Add new subpackages to index.rst * Autoupdated Enums * Run pre-commit and fix enums * Add correct punctuation and line breaks to CP2K enum generate script --------- Co-authored-by: Alex Ganose <utf@users.noreply.github.com>
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docs/reference/index.rst

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@@ -12,9 +12,15 @@ This section gives an overview of the API for atomate2.
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:toctree:
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:nosignatures:
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abinit
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aims
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amset
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cli
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common
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cp2k
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forcefields
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lobster
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qchem
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settings
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utils
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vasp

src/atomate2/cp2k/schemas/calc_types/_generate.py

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@@ -36,7 +36,7 @@ class {enum_name}(ValueEnum):
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run_type_enum = get_enum_source(
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"RunType",
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"CP2K calculation run types",
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"CP2K calculation run types.",
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{
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"_".join(rt.split())
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.replace("+", "_")
@@ -48,7 +48,7 @@ class {enum_name}(ValueEnum):
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)
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task_type_enum = get_enum_source(
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"TaskType",
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"CP2K calculation task types",
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"CP2K calculation task types.",
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{"_".join(tt.split()): tt for tt in _TASK_TYPES},
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)
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@@ -62,7 +62,7 @@ def get_calc_type_key(rt: str) -> str:
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calc_type_enum = get_enum_source(
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"CalcType",
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"CP2K calculation types",
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"CP2K calculation types.",
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{
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f"{get_calc_type_key(rt)}_{'_'.join(tt.split())}": f"{rt} {tt}"
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for rt, tt in product(_RUN_TYPES, _TASK_TYPES)
@@ -73,9 +73,10 @@ def get_calc_type_key(rt: str) -> str:
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with open(Path(__file__).parent / "enums.py", "w") as file:
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file.write(
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"""\"\"\"
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Autogenerated Enums for CP2K RunType, TaskType, and CalcType
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Do not edit this by hand. Edit generate.py or run_types.yaml instead
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\"\"\"
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Autogenerated Enums for CP2K RunType, TaskType, and CalcType.
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Do not edit this by hand. Edit generate.py or run_types.yaml instead.
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\"\"\"\n
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from emmet.core.utils import ValueEnum
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"""

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