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Multistate #53

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merged 13 commits into from
Dec 19, 2024
Merged

Multistate #53

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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
f8a455c
Merge branch 'master' into fix_merge_conflicts
scemama Dec 17, 2024
430979f
Modifications for #40
scemama Dec 18, 2024
4fd205f
Fixed name in CI test
scemama Dec 18, 2024
8c2749b
Update overwrite
scemama Dec 18, 2024
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27 changes: 18 additions & 9 deletions .github/workflows/test.yml
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Expand Up @@ -35,24 +35,33 @@ 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 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-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 gamess -i data/multistate_gamess.log -b hdf5 multistate_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 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
echo "== Done conversion =="
# dummy checks for overwriting
trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 -w False trexio_gaussi.h5 || echo "Failure as it should"
trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 -w True trexio_gaussi.h5 && echo "Success as it should"
trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 trexio_gaussi.h5 || echo "Failure as it should"
trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 -w trexio_gaussi.h5 && echo "Success as it should"
echo "=== Check TREXIO file converted from GAMESS ==="
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
cat error-res
python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.12'
echo "=== Check TREXIO file converted from GAMESS multistate calculation (State 1 of 2) ==="
trexio check-mos -n 50 multistate_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'
echo "=== Check TREXIO file converted from GAMESS multistate calculation (State 2 of 2) ==="
trexio check-mos -n 50 multistate_gamess_state_1.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'
echo "=== Check TREXIO file converted from PySCF ==="
trexio check-mos -n 100 trexio_pyscf_h2o.h5 > mos-res
grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
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