quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00

History

Anthony Scemama 91eb591572 Changes for OCaml zmq-5.0		2018-05-09 12:22:54 +02:00
..
_tags	Changes for OCaml zmq-5.0	2018-05-09 11:31:32 +02:00
.merlin	Changed ao_coef to ao_coef_normalized_ordered	2015-04-25 01:10:02 +02:00
Address.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Atom.ml
Atom.mli
Basis.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Basis.mli
Bit.ml
Bit.mli
Bitlist.ml
Bitlist.mli
Charge.ml
Charge.mli
create_git_sha1.sh	Updated Git.ml	2017-09-01 14:34:53 +02:00
Determinant.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Determinant.mli
element_create_db.ml	Fixes #211	2017-12-19 09:59:46 +01:00
Element.ml	Fixes #211	2017-12-19 09:59:46 +01:00
Element.mli
Excitation.ml
Excitation.mli
Gamess.ml
GaussianPrimitive.ml	Format in pseudo	2017-12-01 13:27:34 +01:00
Generic_input_of_rst.ml
Gto.ml	Correct end of line in basis file	2017-12-29 16:06:35 +01:00
Gto.mli
Id.ml
Id.mli
Input_ao_basis.ml	Fixed OCaml	2017-09-13 20:44:12 +02:00
Input_bi_integrals.ml
Input_bitmasks.ml
Input_determinants_by_hand.ml	State-average weights and Zsh fix	2017-12-21 22:59:27 +01:00
Input_electrons.ml
Input_mo_basis.ml	Added qp_find_pi_space.ml	2017-09-19 18:59:32 +02:00
Input_nuclei_by_hand.ml
Input.ml
Io_ext.ml
Long_basis.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Long_basis.mli
Makefile	Fixes #211	2017-12-19 09:59:46 +01:00
Message_lexer.mll	Control in put/get	2017-11-29 13:53:24 +01:00
Message.ml	Control in put/get	2017-11-29 13:53:24 +01:00
MO_class.ml
MO_class.mli
MO_label.ml
MO_label.mli
Molecule.ml	Fixed AOs to MOs	2017-09-11 23:48:52 +02:00
Molecule.mli
Multiplicity.ml
Multiplicity.mli	Modified for ocaml 4.04	2017-08-18 18:28:33 +02:00
Point3d.ml
Point3d.mli
Primitive.mli	Modified for ocaml 4.04	2017-08-18 18:28:33 +02:00
Progress_bar.ml
Pseudo.ml	Format in pseudo	2017-12-01 13:27:34 +01:00
qp_basis_clean.ml
qp_create_ezfio_from_xyz.ml	Fix for #227 (#228 )	2018-01-22 02:45:17 +01:00
qp_create_guess.ml	Fix for #227 (#228 )	2018-01-22 02:45:17 +01:00
qp_find_pi_space.ml	Fix for #227 (#228 )	2018-01-22 02:45:17 +01:00
qp_overlap_of_wf.ml	Overlap of multiple states	2017-11-30 18:01:27 +01:00
qp_print_basis.ml	Modified for ocaml 4.04	2017-08-18 18:28:33 +02:00
qp_print.ml	Fix for #227 (#228 )	2018-01-22 02:45:17 +01:00
qp_run.ml	Changes for OCaml zmq-5.0	2018-05-09 11:31:32 +02:00
qp_set_mo_class.ml	Fix for #227 (#228 )	2018-01-22 02:45:17 +01:00
Qpackage.ml
qptypes_generator.ml	capitalize_ascii	2017-12-18 14:07:17 +01:00
Qputils.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Queuing_system.ml
Queuing_system.mli
Range.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Range.mli	Strating to remove Core	2017-08-18 19:43:52 +02:00
README_qp_edit.rst
README.rst
String_ext.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Symmetry.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Symmetry.mli
TaskServer.ml	Changes for OCaml zmq-5.0	2018-05-09 11:31:32 +02:00
TaskServer.mli	Changes for OCaml zmq-5.0	2018-05-09 12:22:54 +02:00
test_atom.ml
test_basis.ml
test_bitlist.ml
test_determinants.ml
test_elements.ml
test_excitation.ml
test_gto.ml
test_message.ml
test_mo_label.ml
test_molecule.ml
test_point3d.ml
test_pseudo.ml
test_queuing_system.ml
test_symmetry.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
test_task_server.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
test_task_server.py
To_md5.ml	Strating to remove Core	2017-08-18 19:43:52 +02:00
Units.ml
Units.mli
Zmatrix.ml	Minor changes	2018-01-05 15:31:08 +01:00

README.rst

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