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Converting GAMESS output with multistate calculation #40

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Converting GAMESS output with multistate calculation #40

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fca7792
creating multiple trexio files for multistate QC calculation
neelravi Oct 23, 2024
10754b9
CSF group initiated
neelravi Oct 23, 2024
9df5f9e
tests added for the new feature
neelravi Oct 23, 2024
edf1384
File extentions renamed for consistency
neelravi Oct 23, 2024
63dd2f3
orca tests revisited
neelravi Oct 23, 2024
62c89b6
Remove existing orca file only if it exists
neelravi Oct 23, 2024
c8359b0
file renamed for consistency
neelravi Oct 24, 2024
46f914b
minimal difference wrt original; state_suffix added as an user provid…
neelravi Nov 15, 2024
95e9ee2
Merge branch 'master' into fix_merge_conflicts
neelravi Nov 15, 2024
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31 changes: 18 additions & 13 deletions .github/workflows/test.yml
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Expand Up @@ -35,26 +35,31 @@ jobs:
run: |
# 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
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 orca -i data/h2o.json -b hdf5 trexio_orca_h2o_sph.h5
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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
trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 trexio_gaussi.hdf5
trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_gamess.hdf5
trexio convert-from -t gamess -i data/multistate_gamess.log -b hdf5 multistate_gamess.hdf5
trexio convert-from -t pyscf -i data/water.chk -b hdf5 trexio_pyscf_h2o_sph.hdf5
trexio convert-from -t pyscf -i data/diamond_single_k.chk -b hdf5 trexio_pyscf_1k.hdf5
trexio convert-from -t pyscf -i data/diamond_k_grid.chk -b hdf5 trexio_pyscf_Nk.hdf5
trexio convert-from -t orca -i data/h2o.json trexio_orca_h2o_sph.hdf5
trexio convert-to -t cartesian -o trexio_orca_h2o.hdf5 trexio_orca_h2o_sph.hdf5
trexio convert-to -t cartesian -o trexio_pyscf_h2o.hdf5 trexio_pyscf_h2o_sph.hdf5
echo "== Done conversion =="
echo "=== Check TREXIO file converted from GAMESS ==="
trexio check-mos -n 50 trexio_gamess.h5 > mos-res
echo "=== Check TREXIO file 1 converted from GAMESS ==="
trexio check-mos -n 50 trexio_gamess_state_0.hdf5 > 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'
echo "=== Check TREXIO file 2 converted from GAMESS ==="
trexio check-mos -n 50 multistate_gamess_state_0.hdf5 > 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'
echo "=== Check TREXIO file converted from PySCF ==="
trexio check-mos -n 50 trexio_pyscf_h2o.h5 > mos-res
trexio check-mos -n 50 trexio_pyscf_h2o.hdf5 > 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'
echo "=== Check TREXIO file converted from ORCA ==="
trexio check-mos -n 50 trexio_orca_h2o.h5 > mos-res
trexio check-mos -n 50 trexio_orca_h2o.hdf5 > 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
trexio convert-to -t molden -o trexio_molden.hdf5 trexio_gamess_state_0.hdf5
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