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https://github.com/LCPQ/quantum_package
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-p option for pseudos OK
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@ -64,10 +64,10 @@ let run ?o b c m p xyz_file =
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let command =
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let command =
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if (p) then
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if (p) then
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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^ "\" \"" ^ basis ^"\""
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^ "\" \"" ^ basis ^"\" pseudo"
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else
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else
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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^ "\" \"" ^ basis ^"\" pseudo"
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^ "\" \"" ^ basis ^"\""
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in
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in
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begin
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begin
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let filename =
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let filename =
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