graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Reorganise unit tests to better match source layout #122

Closed hatemhelal closed 9 months ago

hatemhelal commented 9 months ago

This breaks up the growing test cases that were added in test_experimental into multiple files.

hatemhelal commented 9 months ago

A couple observations from the unittest logs

============================= slowest 10 durations =============================
13.21s call     test/test_integrals_ipu.py::test_eri
11.19s call     test/test_integrals_ipu.py::test_kinetic
9.56s call     test/test_integrals_ipu.py::test_nuclear
8.09s call     test/test_integrals.py::test_eri
6.58s call     test/test_integrals_ipu.py::test_overlap
4.50s call     test/test_integrals.py::test_nuclear
2.92s call     test/test_interop.py::test_gto
2.09s call     test/test_integrals.py::test_water_nuclear
1.93s call     test/test_integrals.py::test_kinetic
1.19s call     test/test_integrals.py::test_water_overlap[sto-3g]
======= 22 passed, 2 skipped, 1 xfailed, 3 warnings in [69](https://github.com/graphcore-research/pyscf-ipu/actions/runs/6458641631/job/17532758834?pr=122#step:7:70).21s (0:01:09) ========

The IPU tests use the IpuModel with 46 tiles -> experimenting with only 4 tiles doesn't noticeably speedup the tests

awf commented 9 months ago

Great to link to the logs from the PR too :)