From a9fd0fb51c0b62af3cefe36592ec5bbbf184309d Mon Sep 17 00:00:00 2001 From: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com> Date: Wed, 27 Nov 2024 21:39:19 +0100 Subject: [PATCH] Fix git conflict --- .github/workflows/test.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 9267629..6940918 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -36,10 +36,10 @@ jobs: # benchmark the converters from external codes echo "== Starting conversion ==" trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 trexio_gaussi.h5 - trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_gamess.h5 > gamess-converter.log + trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_gamess.h5 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 > pyscf-periodic-converter.log + 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_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