LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-02-26 18:38:45 +01:00
Code Releases Activity
qp2/ocaml
History
Anthony Scemama 9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq
2019-05-15 16:17:26 +02:00
..
tests
Initial commit
2019-01-25 11:39:31 +01:00
_tags
Removed core
2019-03-13 15:49:57 +01:00
.merlin
Initial commit
2019-01-25 11:39:31 +01:00
Address.ml
Initial commit
2019-01-25 11:39:31 +01:00
Atom.ml
Removing Core
2019-03-13 14:08:02 +01:00
Atom.mli
Initial commit
2019-01-25 11:39:31 +01:00
Basis.ml
Initial commit
2019-01-25 11:39:31 +01:00
Basis.mli
Initial commit
2019-01-25 11:39:31 +01:00
Bit.ml
Removing Core
2019-03-13 14:08:02 +01:00
Bit.mli
Initial commit
2019-01-25 11:39:31 +01:00
Bitlist.ml
Removing Core
2019-03-13 14:08:02 +01:00
Bitlist.mli
Initial commit
2019-01-25 11:39:31 +01:00
c_bindings.c
Develop (#15)
2019-03-07 16:29:06 +01:00
Charge.ml
Removing Core
2019-03-13 14:08:02 +01:00
Charge.mli
Initial commit
2019-01-25 11:39:31 +01:00
Command_line.ml
Initial commit
2019-01-25 11:39:31 +01:00
Command_line.mli
Initial commit
2019-01-25 11:39:31 +01:00
create_git_sha1.sh
Removing Core
2019-03-13 14:08:02 +01:00
Determinant.ml
Initial commit
2019-01-25 11:39:31 +01:00
Determinant.mli
Initial commit
2019-01-25 11:39:31 +01:00
element_create_db.ml
Removed unused variable
2019-03-20 13:45:25 +01:00
Element.ml
Removed Core from qp_create_ezfio.ml
2019-03-13 11:35:21 +01:00
Element.mli
Initial commit
2019-01-25 11:39:31 +01:00
Excitation.ml
Removing Core
2019-03-13 14:08:02 +01:00
Excitation.mli
Initial commit
2019-01-25 11:39:31 +01:00
Gamess.ml
Removed core
2019-03-13 15:49:57 +01:00
GaussianPrimitive.ml
Removing Core
2019-03-13 14:08:02 +01:00
Generic_input_of_rst.ml
Removing Core
2019-03-13 14:08:02 +01:00
Gto.ml
Initial commit
2019-01-25 11:39:31 +01:00
Gto.mli
Initial commit
2019-01-25 11:39:31 +01:00
Id.ml
Initial commit
2019-01-25 11:39:31 +01:00
Id.mli
Initial commit
2019-01-25 11:39:31 +01:00
Input_ao_basis.ml
Removed core
2019-03-13 15:49:57 +01:00
Input_bitmasks.ml
Removed core
2019-03-13 15:49:57 +01:00
Input_determinants_by_hand.ml
Allow qp_edit to increase n_det
2019-05-15 15:46:42 +02:00
Input_electrons.ml
Removed core
2019-03-13 15:49:57 +01:00
Input_mo_basis.ml
Removed core
2019-03-13 15:49:57 +01:00
Input_nuclei_by_hand.ml
Removed core
2019-03-13 15:49:57 +01:00
Input.ml
Removed core
2019-03-13 15:49:57 +01:00
Io_ext.ml
Initial commit
2019-01-25 11:39:31 +01:00
Long_basis.ml
Initial commit
2019-01-25 11:39:31 +01:00
Long_basis.mli
Initial commit
2019-01-25 11:39:31 +01:00
Makefile
Initial commit
2019-01-25 11:39:31 +01:00
Message_lexer.mll
Initial commit
2019-01-25 11:39:31 +01:00
Message.ml
Removing Core
2019-03-13 14:08:02 +01:00
MO_class.ml
Removed Core from qp_create_ezfio.ml
2019-03-13 11:35:21 +01:00
MO_class.mli
Initial commit
2019-01-25 11:39:31 +01:00
MO_label.ml
added MCSCF type (for PETER)
2019-04-11 17:04:49 +02:00
MO_label.mli
updated MO_label.mli
2019-04-17 17:32:07 +02:00
Molecule.ml
Removed core
2019-03-13 15:49:57 +01:00
Molecule.mli
Initial commit
2019-01-25 11:39:31 +01:00
Multiplicity.ml
Removing Core
2019-03-13 14:08:02 +01:00
Multiplicity.mli
Initial commit
2019-01-25 11:39:31 +01:00
myocamlbuild.ml
Develop (#15)
2019-03-07 16:29:06 +01:00
Point3d.ml
Removed Core from qp_create_ezfio.ml
2019-03-13 11:35:21 +01:00
Point3d.mli
Initial commit
2019-01-25 11:39:31 +01:00
Primitive.mli
Initial commit
2019-01-25 11:39:31 +01:00
Progress_bar.ml
Removing Core
2019-03-13 14:08:02 +01:00
Pseudo.ml
Removing Core
2019-03-13 14:08:02 +01:00
qp_create_ezfio.ml
Removed core
2019-03-13 15:49:57 +01:00
qp_print_basis.ml
Develop (#15)
2019-03-07 16:29:06 +01:00
qp_run.ml
Removed Core from qp_run
2019-03-13 14:44:21 +01:00
qp_set_mo_class.ml
Develop (#15)
2019-03-07 16:29:06 +01:00
Qpackage.ml
Removing Core
2019-03-13 14:08:02 +01:00
qptypes_generator.ml
Initial commit
2019-01-25 11:39:31 +01:00
Qputils.ml
Removed core
2019-03-13 15:49:57 +01:00
Queuing_system.ml
Removed core
2019-03-13 15:49:57 +01:00
Queuing_system.mli
Initial commit
2019-01-25 11:39:31 +01:00
Range.ml
Initial commit
2019-01-25 11:39:31 +01:00
Range.mli
Initial commit
2019-01-25 11:39:31 +01:00
README_qp_edit.rst
Initial commit
2019-01-25 11:39:31 +01:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00
String_ext.ml
Removed core
2019-03-13 15:49:57 +01:00
Symmetry.ml
Initial commit
2019-01-25 11:39:31 +01:00
Symmetry.mli
Initial commit
2019-01-25 11:39:31 +01:00
TaskServer.ml
Removing Core
2019-03-13 14:08:02 +01:00
TaskServer.mli
Develop (#15)
2019-03-07 16:29:06 +01:00
To_md5.ml
Initial commit
2019-01-25 11:39:31 +01:00
Units.ml
Initial commit
2019-01-25 11:39:31 +01:00
Units.mli
Initial commit
2019-01-25 11:39:31 +01:00
Zmatrix.ml
Initial commit
2019-01-25 11:39:31 +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>`_.