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QuantumPackage/ocaml
History
Kevin Gasperich 464a6d70c4 resolved dev kpts merge
2020-06-16 10:38:27 -05:00
..
tests
Initial commit
2019-01-25 11:39:31 +01:00
_tags
Merge Master (#69)
2019-10-21 16:45:00 +02:00
.merlin
Added qp_tunnel
2019-06-15 00:43:09 +02:00
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
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Basis.mli
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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
Merge Master (#69)
2019-10-21 16:45:00 +02:00
Bitlist.mli
Merge Master (#69)
2019-10-21 16:45:00 +02:00
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
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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
Merge Master (#69)
2019-10-21 16:45:00 +02:00
Determinant.mli
Merge Master (#69)
2019-10-21 16:45:00 +02:00
element_create_db.ml
Removed unused variable
2019-05-27 12:08:31 +02:00
Element.ml
Updated atomic data
2019-05-28 11:42:36 +02:00
Element.mli
Updated atomic data
2019-05-28 11:42:36 +02:00
Excitation.ml
Removing Core
2019-03-13 14:08:02 +01:00
Excitation.mli
Initial commit
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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
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
Gto.ml
Fixed tests
2020-02-05 11:48:44 +01:00
Gto.mli
Initial commit
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Id.ml
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Id.mli
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Input_ao_basis.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +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
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
Input_electrons.ml
Removed core
2019-03-13 15:49:57 +01:00
Input_mo_basis.ml
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
Input_nuclei_by_hand.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
Input.ml
Removed core
2019-03-13 15:49:57 +01:00
Io_ext.ml
Initial commit
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Long_basis.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
Long_basis.mli
Initial commit
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Makefile
Update EZFIO
2019-10-27 23:48:25 +01:00
Message_lexer.mll
Initial commit
2019-01-25 11:39:31 +01:00
Message.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
MO_class.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
MO_class.mli
Initial commit
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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
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-05-29 00:11:16 +02:00
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
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myocamlbuild.ml
Develop (#15)
2019-03-07 16:29:06 +01:00
Point3d.ml
Linear dependencies cutoff
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Point3d.mli
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Primitive.mli
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Progress_bar.ml
Removing Core
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Pseudo.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
qp_create_ezfio.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
qp_print_basis.ml
Merge Master (#69)
2019-10-21 16:45:00 +02:00
qp_run.ml
Removed Core from qp_run
2019-03-13 14:44:21 +01:00
qp_set_mo_class.ml
Documentation in configure
2020-02-04 19:04:36 +01:00
qp_tunnel.ml
Documentation in configure
2020-02-04 19:04:36 +01:00
Qpackage.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
qptypes_generator.ml
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
Qputils.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
Queuing_system.ml
Removed core
2019-03-13 15:49:57 +01:00
Queuing_system.mli
Initial commit
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Range.ml
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Range.mli
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README_qp_edit.rst
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README.rst
Initial commit
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String_ext.ml
Removed core
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Symmetry.ml
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Symmetry.mli
Initial commit
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TaskServer.ml
Clean ZMQ termination
2020-04-06 09:28:38 -05:00
TaskServer.mli
Develop (#15)
2019-03-07 16:29:06 +01:00
To_md5.ml
Initial commit
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Units.ml
Initial commit
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Units.mli
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Zmatrix.ml
Initial commit
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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>`_.