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Upgrade to resultsFile v2.3
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parent
c6ce316e37
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@ -385,8 +385,6 @@ def write_ezfio(res, filename):
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n_beta = res.num_beta
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n_beta = res.num_beta
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for i in range(nucl_num):
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for i in range(nucl_num):
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charge[i] -= nucl_charge_remove[i]
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charge[i] -= nucl_charge_remove[i]
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n_alpha -= nucl_charge_remove[i]/2
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n_beta -= nucl_charge_remove[i]/2
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ezfio.set_nuclei_nucl_charge(charge)
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ezfio.set_nuclei_nucl_charge(charge)
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ezfio.set_electrons_elec_alpha_num(n_alpha)
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ezfio.set_electrons_elec_alpha_num(n_alpha)
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ezfio.set_electrons_elec_beta_num(n_beta)
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ezfio.set_electrons_elec_beta_num(n_beta)
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2
configure
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2
configure
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@ -274,7 +274,7 @@ EOF
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execute << EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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EOF
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EOF
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2
external/qp2-dependencies
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2
external/qp2-dependencies
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@ -1 +1 @@
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Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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