Full-calculation regression tests

The directory layout follows the TURBOMOLE TURBOTEST/riper model. A PyFock case separates the normal calculation input from the test definition:

• molecule.xyz is the geometry;
• input.py is a standalone user-style PyFock calculation;
• test is the executable test definition, analogous to TURBOTEST's CRIT;
• output.ref.txt is the complete saved reference output.

Running test creates two ignored files in the same directory:

• output.test.txt contains the complete new calculation output;
• test.report.txt lists every selected quantity, reference value, test value, absolute difference, tolerance, and PASS/FAIL result.

The local TEST dictionary in each test file defines the input, output, reference, and report files. Its local CHECKS list defines exactly which quantities are extracted and the tolerance for each one. New checks can be added without changing the calculation input or the shared driver.

All ten initial CPU inputs use density fitting, native PyFock XC, PySCF grids, and the MINAO starting density from benchmark_DFT_LDA_DF.py. The matrix covers CAO and SAO, CPU XC_algo 1 and 2, several native LDA/GGA functionals, and def2-SVP, def2-TZVP, and def2-QZVP in both short and long suites.

Run one directory

Enter any test directory and run the test with Python:

python3 test

Include the matching density-fitted PySCF calculation and checks with:

python3 test --with-pyscf

On systems that preserve the executable bit, ./test and ./test --with-pyscf are equivalent shortcuts.

The calculation input is independently usable as a normal example:

python3 input.py
python3 input.py --with-pyscf

Run several directories

From the tests directory, run all short tests with:

./test
./test --with-pyscf

The top-level test executable forwards all suite-runner options. For example:

./test --list
./test --case 'short/ch4_spzmod_cao_xc1_qzvp' --with-pyscf
./test --ncores 4

Alternatively, from the repository root:

python3 tests/run_tests.py short
python3 tests/run_tests.py long
python3 tests/run_tests.py short long --with-pyscf
python3 tests/run_tests.py all --case '*water*' --ncores 2
python3 tests/run_tests.py short long --list

The same cases are exposed through pytest:

pytest tests/test_regression.py -m 'not long'
pytest tests/test_regression.py -m long
pytest tests/test_regression.py --run-pyscf

Update references

Reference replacement is explicit and requires PySCF to be run as well:

python3 test --with-pyscf --update-reference
python3 tests/run_tests.py short --with-pyscf --update-references

Review output.ref.txt and test.report.txt after regenerating a reference.