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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Change image name, add image in README.rst, and add Graphviz in dependancy

This commit is contained in:
Thomas Applencourt 2015-05-12 10:39:49 +02:00
parent 5777753d6b
commit 1a634b4ed2
64 changed files with 74 additions and 4 deletions

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@ -7,6 +7,7 @@ python:
before_script: before_script:
- sudo apt-get update - sudo apt-get update
- sudo apt-get install gfortran liblapack-dev - sudo apt-get install gfortran liblapack-dev
- sudo apt-get install GraphViz
script: script:
- ./setup_environment.sh --robot - ./setup_environment.sh --robot

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@ -10,6 +10,10 @@
* Bash * Bash
* Patch (for opam) * Patch (for opam)
## Optional
* graphviz
## Standard installation ## Standard installation

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@ -121,7 +121,12 @@ def create_png_from_path(path):
"path = /home/razoa/quantum_package/src/Molden/NEEDED_CHILDREN_MODULES" "path = /home/razoa/quantum_package/src/Molden/NEEDED_CHILDREN_MODULES"
l_module = os.path.split(path)[0].split("/")[-1] l_module = os.path.split(path)[0].split("/")[-1]
import pydot
try:
create_png([l_module]) create_png([l_module])
except pydot.InvocationException:
pass
def create_png(l_module): def create_png(l_module):
@ -154,8 +159,10 @@ def create_png(l_module):
draw_module_edge(module, d_ref[module]) draw_module_edge(module, d_ref[module])
# Save # Save
path = '{0}.png'.format("_".join(l_module)) path = '{0}.png'.format("tree_dependancy")
# path = '{0}.png'.format("_".join(l_module))
# print "png saved in {0}".format(path) # print "png saved in {0}".format(path)
graph.write_png(path) graph.write_png(path)
if __name__ == '__main__': if __name__ == '__main__':

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@ -2,7 +2,7 @@
"""Updates the README.rst file as the include directive is disabled on GitHub.""" """Updates the README.rst file as the include directive is disabled on GitHub."""
__date__ = "Thu Apr 3 23:06:18 CEST 2014" __date__ = "Thu Apr 3 23:06:18 CEST 2014"
__author__ = "Anthony Scemama & TApplencourt<scemama@irsamc.ups-tlse.fr>" __author__ = "Anthony Scemama<scemama@irsamc.ups-tlse.fr> & TApplencourt "
README = "README.rst" README = "README.rst"
@ -81,10 +81,12 @@ def update_needed(data):
modules = file.read() modules = file.read()
file.close() file.close()
header_image = ".. image:: tree_dependancy.png\n\n"
if modules.strip() != "": if modules.strip() != "":
modules = ['* `%s <%s%s>`_' % (x, URL, x) for x in modules.split()] modules = ['* `%s <%s%s>`_' % (x, URL, x) for x in modules.split()]
modules = "\n".join(modules) modules = "\n".join(modules)
modules = Needed_key + header + modules + '\n\n' modules = Needed_key + header + header_image + modules + '\n\n'
has_modules = False has_modules = False
for i in range(len(data)): for i in range(len(data)):

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@ -39,6 +39,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

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@ -16,6 +16,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_

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@ -40,6 +40,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
Documentation Documentation

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@ -24,6 +24,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_ * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_

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@ -15,6 +15,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_ * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_

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@ -19,5 +19,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `CID_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected>`_ * `CID_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected>`_

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@ -22,6 +22,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `CID <http://github.com/LCPQ/quantum_package/tree/master/src/CID>`_ * `CID <http://github.com/LCPQ/quantum_package/tree/master/src/CID>`_

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@ -31,6 +31,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_ * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_

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@ -15,6 +15,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_ * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_

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@ -19,5 +19,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_ * `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_

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@ -28,6 +28,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_ * `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_

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@ -19,6 +19,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_ * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_

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@ -32,6 +32,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
Documentation Documentation

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@ -24,6 +24,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation Documentation

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@ -21,5 +21,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

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@ -24,6 +24,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_ * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_

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@ -43,5 +43,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

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@ -40,6 +40,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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@ -10,6 +10,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_ * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_

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@ -8,6 +8,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
Documentation Documentation

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@ -36,6 +36,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_

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@ -19,6 +19,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_ * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_

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@ -8,6 +8,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_ * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_

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@ -31,6 +31,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

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@ -4,6 +4,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_ * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_

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@ -12,6 +12,8 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation Documentation

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@ -16,5 +16,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_

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.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
.. image:: tree_dependancy.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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