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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
QuantumPackage/ocaml
2023-02-24 18:05:45 +01:00
..
tests Initial commit 2019-01-25 11:39:31 +01:00
_tags Removed Cryptokit 2023-02-24 18:05:45 +01:00
.merlin
Address.ml
Angmom.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Angmom.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Atom.ml
Atom.mli
Basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Basis.mli
Bit.ml
Bit.mli
Bitlist.ml
Bitlist.mli
c_bindings.c
Charge.ml
Charge.mli
Command_line.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Command_line.mli OCaml code modernization 2023-02-07 16:11:25 +01:00
create_git_sha1.sh
Determinant.ml
Determinant.mli
element_create_db.ml
Element.ml
Element.mli
Excitation.ml
Excitation.mli Initial commit 2019-01-25 11:39:31 +01:00
Gamess.ml
GaussianPrimitive.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Generic_input_of_rst.ml
Gto.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Gto.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Id.ml
Id.mli
Input_ao_basis.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Input_bitmasks.ml removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Input_determinants_by_hand.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Input_electrons.ml
Input_mo_basis.ml
Input_nuclei_by_hand.ml Fix warning in OCaml 2023-02-08 13:12:29 +01:00
Input.ml
Io_ext.ml
Long_basis.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Long_basis.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Makefile Removed Cryptokit 2023-02-24 18:05:45 +01:00
Message_lexer.mll
Message.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
MO_class.ml
MO_class.mli
MO_label.ml
MO_label.mli
Molecule.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Molecule.mli
Multiplicity.ml
Multiplicity.mli
myocamlbuild.ml
Point3d.ml
Point3d.mli
Primitive.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Progress_bar.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Pseudo.ml
qp_create_ezfio.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
qp_print_basis.ml
qp_run.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
qp_set_mo_class.ml
qp_tunnel.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Qpackage.ml
qptypes_generator.ml Minor changes 2020-12-15 23:46:19 +01:00
Qputils.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Queuing_system.ml
Queuing_system.mli
Range.ml
Range.mli
README_qp_edit.rst
README.rst
String_ext.ml
TaskServer.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
TaskServer.mli
To_md5.ml Removed Cryptokit 2023-02-24 18:05:45 +01:00
Units.ml
Units.mli
Zmatrix.ml

===============
OCaml scripts
===============

This directory contains all the scripts that control the input/output
with the user.

All executables start with `qp_` and all tests start with `test_`. Modules
file names start with a capital letter.

Info on how to extend the `qp_edit` tool is given in
`README_qp_edit.rst <https://github.com/LCPQ/quantum_package/blob/master/ocaml/README_qp_edit.rst>`_.