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[WIP] Documentation update #850

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[WIP] Documentation update #850

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586d37a
Add new subpackages to index.rst
AntObi May 14, 2024
0def338
Autoupdated Enums
AntObi May 14, 2024
456b6ab
Run pre-commit and fix enums
AntObi May 14, 2024
7700003
Add correct punctuation and line breaks to CP2K enum generate script
AntObi May 15, 2024
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6 changes: 6 additions & 0 deletions docs/reference/index.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -12,9 +12,15 @@ This section gives an overview of the API for atomate2.
:toctree:
:nosignatures:

abinit
aims
amset
cli
common
cp2k
forcefields
lobster
qchem
settings
utils
vasp
13 changes: 7 additions & 6 deletions src/atomate2/cp2k/schemas/calc_types/_generate.py
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Expand Up @@ -36,7 +36,7 @@ class {enum_name}(ValueEnum):

run_type_enum = get_enum_source(
"RunType",
"CP2K calculation run types",
"CP2K calculation run types.",
{
"_".join(rt.split())
.replace("+", "_")
Expand All @@ -48,7 +48,7 @@ class {enum_name}(ValueEnum):
)
task_type_enum = get_enum_source(
"TaskType",
"CP2K calculation task types",
"CP2K calculation task types.",
{"_".join(tt.split()): tt for tt in _TASK_TYPES},
)

Expand All @@ -62,7 +62,7 @@ def get_calc_type_key(rt: str) -> str:

calc_type_enum = get_enum_source(
"CalcType",
"CP2K calculation types",
"CP2K calculation types.",
{
f"{get_calc_type_key(rt)}_{'_'.join(tt.split())}": f"{rt} {tt}"
for rt, tt in product(_RUN_TYPES, _TASK_TYPES)
Expand All @@ -73,9 +73,10 @@ def get_calc_type_key(rt: str) -> str:
with open(Path(__file__).parent / "enums.py", "w") as file:
file.write(
"""\"\"\"
Autogenerated Enums for CP2K RunType, TaskType, and CalcType
Do not edit this by hand. Edit generate.py or run_types.yaml instead
\"\"\"
Autogenerated Enums for CP2K RunType, TaskType, and CalcType.

Do not edit this by hand. Edit generate.py or run_types.yaml instead.
\"\"\"\n
from emmet.core.utils import ValueEnum

"""
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