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https://github.com/LCPQ/quantum_package
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Bug in molecule creation corrected
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@ -23,7 +23,7 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml))
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default: $(ALL_TESTS) $(ALL_EXE)
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executables: $(ALL_EXE)
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executables:
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$(MAKE) -C $(QPACKAGE_ROOT)/data executables
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%.inferred.mli: $(MLFILES)
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@ -90,7 +90,7 @@ let of_xyz_string
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elec_alpha=(Elec_alpha_number.of_int 1) ;
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elec_beta=(Elec_beta_number.of_int 0) }
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|> Charge.to_int
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) - 1 - charge
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) + 1 - charge
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|> Elec_number.of_int
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in
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let (na,nb) = Multiplicity.to_alpha_beta ne multiplicity in
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