Minimal implementation of error_message by haneug · Pull Request #222 · faccts/opi

haneug · 2026-03-26T16:11:04Z

Closes Issues

Closes #215

Description

Implement a function output.error_message that goes through a list of known ErrorPatterns and checks if they are found in the output file. The pattern with the highest priority given by the position in the list will be returned. Tests for the errors can be found in tests/failure_examples. Initial errors include input errors, convergence errors for SCF, CC, geometry, and CP-SCF convergence, memory errors for SCF, MP2, and CC.

Release Notes

(Project adheres to Keep a Changelog; Every entry should start in upper-case and end with (#<pr-id>); Remove sections that don't apply)

Added

Added output.error_message() which retrieves the most important error message from the ORCA output file.
Added output.error_messages() which retrieves all error messages from known strings from the ORCA output file.
Added output.cc_converged and output.casscf_converged to check cc and casscf convergence.

Changed

...

Deprecated

...

Removed

...

Fixed

...

- Since they are never intendet to be used as examples we move them to the tests folder

…e problems

timmyte

This is nice improvement in the right direction. This will allow users to all add fallbacks to there OPI scripts.

But please cross-check the release notes and description again and removed sections, that are not served in this PR.

Also remove the three dots in the "Closes Issues" section.

timmyte · 2026-04-07T21:04:56Z

    d3a2: float | None = None

+    # > Number of CPSCF iterations
+    z_maxiter: int | None = None


I don't see this change listed in the PR description. Please cross-check.

timmyte · 2026-04-07T21:06:54Z

+class ErrorPattern:
+    """
+    Represents an error pattern in the ORCA output file.
+    More complex error patterns derive from this class and override the extractor


Suggested change

More complex error patterns derive from this class and override the extractor

More complex error patterns derive from this class and override the `extractor`.

timmyte · 2026-04-07T21:09:11Z

+
+    def __init__(
+        self,
+        grep_string: str | None = None,


Why not just go with empty strings as default? I don't see the value of using None here.
Applies to grep_string as well as message.

timmyte · 2026-04-07T21:10:32Z

+        critical: bool = False,
+        extractor: Callable[[Grepper], str] | None = None,
+    ) -> None:
+        if grep_string is not None:


I would check as follows: if not grep_string (also applies to if message ...)
E.g. why would one want grep for an empty string?

timmyte · 2026-04-07T21:11:17Z

+            self.grep_string = grep_string
+        if message is not None:
+            self.message = message
+        if critical is not None:


Above it says critical is always boolean. So I don't get why you check for None here.

timmyte · 2026-04-07T21:48:40Z

+    print(output.error_message())
+    assert not output.terminated_normally()
+    assert (
+        "Not enough memory available for SCF. Available:           1.0 MB" in output.error_message()


I would be careful with using a fixed number of multiple consecutive blanks in a string literal if it's not meant only for printing. This where regex should be used.

timmyte · 2026-04-07T21:49:49Z

 ![Static Badge](https://img.shields.io/badge/DOI-10.5281%2Fzenodo.15688425-blue)
 ![Static Badge](https://img.shields.io/badge/release-2.0.0-%2300AEC3)
-[![JCTC Paper](https://img.shields.io/badge/JCTC-10.1021%2Faces.jctc.5c02141-blue?logo=doi)](https://doi.org/10.1021/acs.jctc.5c02141)
+[![JCTC Paper](https://img.shields.io/badge/JCTC-10.1021%2Facs.jctc.5c02141-blue?logo=doi)](https://doi.org/10.1021/acs.jctc.5c02141)


Is this change listed in the PR description?

timmyte · 2026-04-07T21:51:28Z

+# > Error patterns in order of priority.
+# > Critical errors will stop scanning when matched.
+# > Non-critical errors will just be added and reported.
+ERROR_PATTERNS: list[ErrorPattern] = [


Please add kind of line in the form of a comment, at which point in the list we go from critical to non-critical.

timmyte · 2026-04-07T21:53:32Z

+    return hits if hits else None
+
+
+def get_error_message(file_name: Path) -> str | None:


I would make the function name more specific: e.g. get_first_error_message()

timmyte · 2026-04-07T21:55:01Z

@@ -0,0 +1,80 @@
+from opi.output.grepper.error_pattern import (


Please add module level docstring, describing what this file holds.

haneug added this to the 3.0.0 milestone Mar 26, 2026

haneug self-assigned this Mar 26, 2026

haneug added the enhancement New feature or request label Mar 26, 2026

haneug force-pushed the feature.error_message branch 5 times, most recently from cdf16c0 to 8ff8f77 Compare April 2, 2026 14:41

haneug added 14 commits April 7, 2026 12:52

Minimal implementation of error_message

b4665b8

fix nox issue

002c153

Small update to unkown keyword

1eaf2ea

Simplekeywords, block key and value

d7e0dba

Initial failures input

5d69098

Run nox

cac8c6e

Add invalid line error

82e7a9f

Fix mypy issues

d047415

Small typo fix

04a65e2

Move failure examples to tests

f2d435e

- Since they are never intendet to be used as examples we move them to the tests folder

Merge all failure tests into a single file

aba93cc

Refactor ErrorPattern class, Add error_messages for common convergenc…

24c8a3e

…e problems

Memory failures initial

685e317

Add cc_converged and casscf_converged to output

d1c9b7a

haneug force-pushed the feature.error_message branch from efb92a5 to d1c9b7a Compare April 7, 2026 11:05

haneug marked this pull request as ready for review April 7, 2026 11:08

haneug requested a review from a team as a code owner April 7, 2026 11:08

haneug changed the title ~~WIP: Minimal implementation of error_message~~ Minimal implementation of error_message Apr 7, 2026

haneug mentioned this pull request Apr 7, 2026

Error message extraction #215

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haneug requested a review from timmyte April 7, 2026 13:22

timmyte requested changes Apr 7, 2026

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Minimal implementation of error_message#222

Minimal implementation of error_message#222
haneug wants to merge 14 commits intofaccts:mainfrom
haneug:feature.error_message

haneug commented Mar 26, 2026 •

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	More complex error patterns derive from this class and override the extractor
	More complex error patterns derive from this class and override the `extractor`.

		return hits if hits else None


		def get_error_message(file_name: Path) -> str \| None:

		@@ -0,0 +1,80 @@
		from opi.output.grepper.error_pattern import (

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haneug commented Mar 26, 2026 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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haneug commented Mar 26, 2026 •

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