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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 19:43:32 +01:00
qp2/ocaml
Anthony Scemama de288449f5
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Fix dos files in qp_create
2024-04-22 13:45:51 +02:00
..
tests python -> python3 2023-08-21 14:54:41 +02:00
_tags Removed Cryptokit 2023-02-24 18:05:45 +01:00
.merlin
Address.ml
Angmom.ml Changed dummy into ghost 2024-02-28 18:15:25 +01:00
Angmom.mli
Atom.ml Fix dos files in qp_create 2024-04-22 13:45:51 +02:00
Atom.mli
Basis.ml Changed dummy into ghost 2024-02-28 18:15:25 +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 Merge Master (#69) 2019-10-21 16:45:00 +02:00
element_create_db.ml
Element.ml Changed dummy into ghost 2024-02-28 18:15:25 +01:00
Element.mli Updated atomic data 2019-05-28 11:42:36 +02:00
Excitation.ml
Excitation.mli
Gamess.ml Removed core 2019-03-13 15:49:57 +01:00
GaussianPrimitive.ml
Generic_input_of_rst.ml
Gto.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Gto.mli
Id.ml
Id.mli
Input_ao_basis.ml Fixes for numerical orbitals in qp_import 2023-05-30 22:08:40 +02:00
Input_bitmasks.ml
Input_determinants_by_hand.ml Fix modifying determinants before mo_label exists 2023-11-27 14:25:05 +01:00
Input_electrons.ml
Input_mo_basis.ml Fixes for numerical orbitals in qp_import 2023-05-30 22:08:40 +02:00
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
Long_basis.mli
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 Fix dos files in qp_create 2024-04-22 13:45:51 +02:00
Molecule.mli
Multiplicity.ml
Multiplicity.mli
myocamlbuild.ml
Point3d.ml Fix dos files in qp_create 2024-04-22 13:45:51 +02:00
Point3d.mli
Primitive.mli
Progress_bar.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Pseudo.ml
qp_create_ezfio.ml Changed dummy into ghost 2024-02-28 18:15:25 +01:00
qp_print_basis.ml
qp_run.ml Choose a port number based on PID 2023-06-11 12:01:33 +02:00
qp_set_mo_class.ml
qp_tunnel.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Qpackage.ml
qptypes_generator.ml cas_ful -> cas_full 2023-11-11 16:13:23 +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 Better error message 2024-01-17 11:45:24 +01:00

===============
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>`_.