Fixed ORCA encoder adding "None" when not providing basis set - #42
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TroyNSmith
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May 2, 2026 18:02
TroyNSmith
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May 2, 2026 18:04
avcopan
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May 2, 2026
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| inp_lines.append(f"! {program_input.model.method} {program_input.model.basis}") | ||
| inp_lines.append(f"! {program_input.model.method}") | ||
| # Methods like XTB do not use a basis and ORCA will not recognize 'None' | ||
| if program_input.model.basis: | ||
| inp_lines.append(f" {program_input.model.basis}") |
Contributor
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@TroyNSmith This will split the basis onto a separate line without "!", which I don't think will work. Instead, we should probably do something like:
model_line = f"! {program_input.model.method}"
if program_input.model.basis:
model_line += f" {program_input.model.basis}"
inp_lines.append(model_line)
Added test to check "None" is not entered into input file through ORCA encoder.
Contributor
|
@coltonbh From my perspective this is good to go. |
avcopan
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May 2, 2026
coltonbh
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coltonbh
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Looks good!
I'll add a CHANGELOG entry and release.
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Released to pypi as |
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Added test to check "None" is not entered into input file through ORCA encoder.