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Anthony Scemama 2015-11-24 17:31:22 +01:00
parent e432dc8ea3
commit 5fb8b03e67
1 changed files with 6 additions and 4 deletions
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ocaml/qp_create_ezfio_from_xyz.ml
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@ -345,13 +345,15 @@ let command =
Command.basic
~summary: "Quantum Package command"
~readme:(fun () -> "
Creates an EZFIO directory from a standard xyz file.
The basis set is defined as a single string if all the
atoms are taken from the same basis set, otherwise specific
elements can be defined as follows:
Creates an EZFIO directory from a standard xyz file. The basis set is defined
as a single string if all the atoms are taken from the same basis set,
otherwise specific elements can be defined as follows:
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
If a file with the same name as the basis set exists, this file will be read.
Otherwise, the basis set is obtained from the database.
")
spec
(fun o b c d m p xyz_file () ->