From 7e5637039144a17b958a1214c1226735e4aafddd Mon Sep 17 00:00:00 2001
From: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com>
Date: Mon, 25 Sep 2023 13:18:34 +0200
Subject: [PATCH] Add ORCA and PySCF tests ti CI

---
 .github/workflows/test.yml | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 1117ddb..f4a6fe5 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -39,9 +39,14 @@ jobs:
           trexio convert-from -t pyscf     -i data/water.chk            -b hdf5  trexio_pyscf_w.h5
           trexio convert-from -t pyscf     -i data/diamond_single_k.chk -b hdf5  trexio_pyscf_1k.h5
           trexio convert-from -t pyscf     -i data/diamond_k_grid.chk   -b hdf5  trexio_pyscf_Nk.h5
+          trexio convert-from -t orca      -i data/h2o.json             -b hdf5  trexio_h2o_orca.h5
           # benchmark the MOs by computing numerically integrals on a grid and comparing with the ref values from the file
           trexio check-mos -n 50 trexio_gamess.h5 > mos-res
           grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
           python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0'
+          # benchmark the MOs by computing numerically integrals on a grid and comparing with the ref values from the file
+          trexio check-mos -n 50 trexio_pyscf_w.h5 > mos-res
+          grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0'
           # benchmark helper converters
           trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5