From 724d8b20695e02fd0e0574afa26fdd3c6a05784a Mon Sep 17 00:00:00 2001 From: q-posev Date: Fri, 8 Nov 2024 20:32:43 +0100 Subject: [PATCH] Fix path to crystal output for testing --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 2511fc4..3dac900 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -40,7 +40,7 @@ jobs: trexio convert-from -t pyscf -i data/water.chk -b hdf5 trexio_pyscf_h2o_sph.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 crystal -i crystal23_mgo_lda.out -m 1 -b hdf5 crystal.hdf5 + trexio convert-from -t crystal -i data/crystal23_mgo_lda.out -m 1 -b hdf5 crystal.hdf5 trexio convert-from -t orca -i data/h2o.json -b hdf5 trexio_orca_h2o_sph.h5 trexio convert-to -t cartesian -o trexio_orca_h2o.h5 trexio_orca_h2o_sph.h5 trexio convert-to -t cartesian -o trexio_pyscf_h2o.h5 trexio_pyscf_h2o_sph.h5