pseudotest 0.1.0

Pseudotest: Regression testing framework for scientific software

pseudotest

pseudotest is a YAML-driven regression testing framework for scientific software.

It runs one executable against one or more input files in an isolated temporary directory, then validates outputs with flexible file/content/directory match rules.

Highlights

• YAML test definitions for reproducible regression checks
• Per-input execution settings (InputMethod, Processors, ExpectedFailure, ExtraFiles)
• Built-in content extraction: grep, line, field, column, field_re/field_im (complex magnitude)
• File and directory based checks: size, count_files, file_is_present
• Numeric and string comparisons with optional tolerance (tol)
• Vector-style broadcasted matches for concise match definition
• CLI for running tests and for updating failing references or tolerances in-place
• Optional YAML report output for CI artifacts
• MPI support via MPIEXEC environment variable

Installation

From PyPI

pip install pseudotest

From source

git clone <repo-url>
cd pseudotest
pip install -e .

Optional dependencies

pip install -e .[devel,test]   # ruff, pre-commit, pytest, pytest-mock, pytest-cov
pip install -e .[docs]         # mkdocs

Command-line usage

Two entry points are installed:

• pseudotest — run tests from a YAML file
• pseudotest-update — run tests and update failing config entries in-place

Run regression tests

pseudotest test.yaml -D /path/to/executables

Option	Default	Description
-D, --directory DIR	.	Directory containing executables
-p, --preserve	off	Keep temporary working directory after run
-v / -vv	off	Logging verbosity (INFO / DEBUG)
-t, --timeout N	600	Per-input execution timeout in seconds
-r, --report FILE	—	Append YAML report document to FILE

Update failing tests

# Increase tolerances to cover observed deltas
pseudotest-update test.yaml -D ./bin --tolerance

# Replace reference values with observed values
pseudotest-update test.yaml -D ./bin --reference

# Write the updated config to a separate file
pseudotest-update test.yaml -D ./bin --reference --output updated.yaml

Option	Description
-t, --tolerance	Compute and set tol for failing numeric matches
-r, --reference	Replace reference values with observed values
-o, --output FILE	Write changes to FILE instead of overwriting the original
--timeout N	Per-input execution timeout in seconds

YAML test format

Minimal example

Name: My regression test
Executable: solver.x

Inputs:
  case_01.in:
    Matches:
      total_energy:
        file: output.txt
        grep: "Energy:"
        field: 2
        value: -42.5000
        tol: 1e-4

Full schema

Name: My regression test        # required
Enabled: true                   # set to false to skip the entire suite
Executable: solver.x            # filename looked up in -D/--directory
InputMethod: argument           # argument | stdin | rename  (default: argument)
RenameTo: input.dat             # required when InputMethod: rename

Inputs:
  case_01.in:
    ExtraFiles: [basis.dat, pseudo.UPF]  # copied into work dir before execution
    Processors: 4               # MPI process count (requires MPIEXEC env var)
    ExpectedFailure: false      # true = non-zero exit code is treated as pass
    InputMethod: argument       # overrides top-level InputMethod for this input
    Matches:
      <match_name>: ...

Input methods

Mode	Execution shape
argument (default)	solver.x case_01.in
stdin	solver.x < case_01.in
rename	Copy input as RenameTo, then run solver.x

Match types

Extract a field from a line found by keyword

Energy:
  file: results.txt
  grep: "Total energy:"   # find first line containing this substring
  field: 3                # extract the 3rd whitespace-separated token (1-based)
  value: -42.5000
  tol: 1e-4

Extract a field from a specific line number

Status:
  file: output.txt
  line: 5       # 1-based; negative values count from the end (line: -1 = last line)
  field: 2
  value: converged

Extract from the line after a keyword

When both grep and line are present, line is an offset from the matched line (0 = same, 1 = next):

Force:
  file: results.txt
  grep: "Forces (Ha/Bohr):"
  line: 1       # one line after the match
  field: 2
  value: -0.00123
  tol: 1e-5

Extract by character column (fixed-width output)

Band Gap:
  file: bands.txt
  grep: "Band gap"
  column: 21    # start at character 21 (1-based), take first token
  value: 1.0342
  tol: 1e-3

Count matching lines

Warnings:
  file: run.log
  grep: "WARNING"
  count: 0      # assert no lines contain "WARNING"

Complex number magnitude

Extracts two fields and compares sqrt(re² + im²) to value:

eigenvalue:
  file: evals.txt
  grep: "Eigenvalue:"
  field_re: 2   # field holding the real part
  field_im: 3   # field holding the imaginary part
  value: 3.1416
  tol: 1e-4

File size

restart:
  file: restart.bin
  size: 65536

Directory checks

dir_count:
  directory: output
  count_files: 5

dir_has_file:
  directory: output
  file_is_present: summary.txt

Broadcast (vector checks)

List values expand a single match into one sub-check per element. All list parameters must have equal length; scalars are reused:

multi_energy:
  matches: ["Run1", "Run2"]
  file: [run1/out.txt, run2/out.txt]
  grep: "Energy:"
  field: 2
  value: [-10.0, -20.0]
  tol: 1e-6     # scalar: applies to both elements

matches is optional and names each match in the list.

Protecting a match from automatic updates

critical:
  file: results.txt
  grep: "Final value"
  field: 3
  value: 123.45
  protected: true   # pseudotest-update will never modify this match

MPI support

Set MPIEXEC to your MPI launcher to enable parallel execution:

MPIEXEC=mpiexec pseudotest test.yaml -D ./bin

Processors in each input controls the process count. Supported launchers:

Launcher	Process-count flag
mpiexec, mpirun, mpiexec.hydra, orterun	-np
srun (SLURM)	-n
aprun (Cray)	-n

Python API

from pseudotest import PseudoTestRunner

runner = PseudoTestRunner()
exit_code = runner.run(
    test_file_path="test.yaml",
    executable_directory="./bin",
    preserve_workdir=False,
    timeout=600,
    report_file="report.yaml",     # optional
    update_mode=None,               # "tolerance" | "reference" | None
    update_output=None,             # optional path for updated config
)

Exit codes

Code	Meaning
0	All tests passed
1	One or more executions or matches failed
2	Configuration or usage error
3	Runtime error
99	Internal/unexpected error

Documentation

Detailed MkDocs-ready guides are in docs/:

• docs/user-guide.md — full feature reference with examples
• docs/developer-guide.md — architecture, adding match types, internals

Run locally:

pip install -e .[docs]
zensical serve

License

Mozilla Public License 2.0 (MPL-2.0)