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Upgrade to resultsFile v2.3

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This commit is contained in:
Anthony Scemama 2021-12-20 19:01:45 +01:00
parent c6ce316e37
commit 8c39fffd4c
3 changed files with 2 additions and 4 deletions
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2
bin/qp_convert_output_to_ezfio
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@ -385,8 +385,6 @@ def write_ezfio(res, filename):
n_beta = res.num_beta
for i in range(nucl_num):
charge[i] -= nucl_charge_remove[i]
n_alpha -= nucl_charge_remove[i]/2
n_beta -= nucl_charge_remove[i]/2
ezfio.set_nuclei_nucl_charge(charge)
ezfio.set_electrons_elec_alpha_num(n_alpha)
ezfio.set_electrons_elec_beta_num(n_beta)

2
configure vendored
View File

@ -274,7 +274,7 @@ EOF
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
EOF

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0