Evgeny Posenitskiy

MP2 documentation

1

Hello QUICK! There is no documentation of the MP2 method, even though it seems to be a working functionality judging from the test suit and several PRs (e.g. [this](https://github.com/merzlab/QUICK/pull/33) and...

Interface with TREXIO

24

Hello Psi4! First of all, thank you for your hard work on improving the Psi. This is not a bug report but rather a possible enhancement: we have recently developed...

Inconsistent number of threads used by the geometry optimizers

5

**Describe the bug** I noticed a discrepancy in the number of threads used by the QChem code (Psi4) during geometry optimization with 3 optimizers: `pyberny`, `geometric`, `optking` initiated via `compute_procedure`....

MacOS ARM64 runners

4

[M1 runners might be made available for public projects next year](https://github.com/actions/runner-images/issues/8439#issuecomment-1755601587) We would need to migrate old x86_64 wheel builds to these new runners to release ARM-64 compatible wheels

- Fixes #132

Add external group (generic I/O of arrays beyond the trexio format)

2

This PR will partially address the following: - #112 I have implemented `trexio_[write|read|has]_external_[int32|int64|float32|float64]_array` family of functions in C and Python APIs. Fortran front end is not supported yet. Only `TREXIO_HDF5`...