comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Docs: Generate units.md from cp2k_input.xml

Browse source
This commit is contained in:
Ole Schütt 2024-07-13 21:08:47 +02:00 • committed by Ole Schütt
parent 549678dcdd
commit b40b0702d2
4 changed files with 54 additions and 189 deletions
Download patch file Download diff file Expand all files Collapse all files

23
docs/generate_input_reference.py
View file

@ -27,6 +27,7 @@ def main() -> None:
locale.setlocale(locale.LC_ALL, locale="C.UTF8") # needed for strptime
root = ET.parse(cp2k_input_xml_fn).getroot()
build_bibliography(root, output_dir)
build_units_reference(root, output_dir)
build_input_reference(root, output_dir)
@ -73,6 +74,28 @@ def build_bibliography(root: ET.Element, output_dir: Path) -> None:
write_file(output_dir / "bibliography.md", "\n".join(output))
# ======================================================================================
def build_units_reference(root: ET.Element, output_dir: Path) -> None:
output = []
output += ["%", "% This file was created by generate_input_reference.py", "%"]
output += ["# Units", "", "Units of measurement available in CP2K's input.", ""]
for unit_kind in root.findall("UNIT_KIND"):
kind = unit_kind.attrib.get("name")
assert kind
article = "an" if kind[0] in "aeiou" else "a"
output += [f"## {kind.capitalize()}", ""]
output += [f"Possible units of measurement for {article} {kind}."]
output += [f"The `[{kind}]` entry acts like a dummy flag (assumes the"]
output += [f"unit of measurement of {kind} is in internal units),"]
output += [f"useful for dimensional analysis.", ""]
for unit in unit_kind.findall("UNIT"):
output += [f"- `{get_text(unit)}`"]
output += [""]
write_file(output_dir / "units.md", "\n".join(output))
# ======================================================================================
def build_input_reference(root: ET.Element, output_dir: Path) -> None:
num_files_written = process_section(root, ("CP2K_INPUT",), False, output_dir)