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gamess efmo #437

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gamess efmo #437

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ec917dc
initial efmo
loriab Nov 1, 2023
9641857
more efmo
loriab Nov 1, 2023
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more efmo
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@loriab
loriab committed Nov 1, 2023
commit 96418579d1f70ea057ddab8a022f3d3673649937
12 changes: 10 additions & 2 deletions qcengine/programs/gamess/keywords.py
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Original file line number Diff line number Diff line change
Expand Up @@ -37,11 +37,19 @@ def format_keywords(keywords: Dict[str, Any]) -> str:

grouped_lines = {}
for group, opts in sorted(grouped_options.items()):
is_block = False
line = []
line.append(f"${group.lower()}")
for key, val in sorted(grouped_options[group].items()):
line.append("=".join(format_keyword(key, val, lop_off=False)))
if key == "":
is_block = True
line.extend(val.split("\n"))
else:
line.append("=".join(format_keyword(key, val, lop_off=False)))
line.append("$end\n")
grouped_lines[group] = textwrap.fill(" ".join(line), initial_indent=" ", subsequent_indent=" ")
if is_block:
grouped_lines[group] = "\n".join(" " + ln for ln in line)
else:
grouped_lines[group] = textwrap.fill(" ".join(line), initial_indent=" ", subsequent_indent=" ")

return "\n".join(grouped_lines.values()) + "\n"
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