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Fix git conflict
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q-posev authored Nov 27, 2024
1 parent eec1e88 commit a9fd0fb
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions .github/workflows/test.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
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