LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-10-31 19:23:50 +01:00
Code Issues Releases Wiki Activity

Add Update_readme to ninja

Browse Source
This commit is contained in:
Thomas Applencourt 2015-05-26 17:40:39 +02:00
parent 229053d011
commit af1acde61f
32 changed files with 96 additions and 72 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

36
scripts/compilation/create_ninja_build.py
View File

@ -326,7 +326,7 @@ def ninja_irpf90_make_rule():
l_string += [""]
l_string += ["rule build_irpf90.make"]
l_string += [" command = cd $module ; irpf90 $include_dir $irpf90_flag ; cd -"]
l_string += [" command = cd $module ; irpf90 $include_dir $irpf90_flag"]
l_string += [" pool = irp_pool"]
l_string += [""]
@ -384,6 +384,29 @@ def ninja_irpf90_make_build(l_all_needed_molule,
return l_string
def ninja_readme_rule():
l_string = ["rule build_readme"]
l_string += [" command = cd $module ; update_README.py"]
l_string += [""]
return l_string
def ninja_readme_build(path_module):
path_irpf90_make = join(path_module.abs, "irpf90.make")
path_readme = join(path_module.abs, "README.rst")
l_string = ["build {0}: build_readme {1}".format(path_readme,
path_irpf90_make)]
l_string += [" module = {0}".format(path_module.abs)]
l_string += [""]
return l_string
# _
# / \ _ _. ._ _ |
# \_/ (_ (_| | | | |
@ -416,7 +439,7 @@ def get_ml_file(l_util, l_qp):
def ninja_ocaml_rule():
# Rule
cmd = " command = cd {0} ; make -j 1 $native ; touch $native; ln -sf $native $binary; cd -"
cmd = " command = cd {0} ; make -j 1 $native ; touch $native; ln -sf $native $binary"
l_string = ["rule build_ocaml"]
l_string += [cmd.format(qpackage_root_ocaml)]
@ -502,7 +525,7 @@ def get_program(path_module):
def ninja_binary_rule():
# Rule
l_string = ["rule build_binary"]
l_string += [" command = cd $module ; make -j 1 $binary ; touch $binary; cd -"]
l_string += [" command = cd $module ; make -j 1 $binary ; touch $binary"]
l_string += [""]
return l_string
@ -564,6 +587,7 @@ if __name__ == "__main__":
l_string += ninja_symlink_rule()
l_string += ninja_irpf90_make_rule()
l_string += ninja_readme_rule()
l_string += ninja_binary_rule()
@ -584,9 +608,8 @@ if __name__ == "__main__":
l_string += ninja_ezfio_config_build(l_ezfio_config)
l_string += ninja_ezfio_build(l_ezfio_config, l_util)
l_qp = get_qp_file()
l_ml = get_ml_file(l_util, l_qp)
# l_qp = get_qp_file()
# l_ml = get_ml_file(l_util, l_qp)
# l_string += ninja_ml_build(l_util)
# l_string += ninja_ocaml_build(l_qp, l_ml)
@ -613,6 +636,7 @@ if __name__ == "__main__":
l_string += ninja_symlink_build(l_source, l_destination, module)
l_string += ninja_irpf90_make_build(l_children, module, d_irp)
l_string += ninja_readme_build(module)
# ninja_binary
l_binary = get_program(module)

2
scripts/module/update_README.py
View File

@ -17,7 +17,7 @@ import subprocess
header = """
.. Do not edit this section. It was auto-generated from the
.. update_README.py.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
"""

6
src/AOs/README.rst
View File

@ -28,7 +28,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
@ -37,7 +37,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -48,7 +48,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L1>`_
Overlap between atomic basis functions:

6
src/Bitmask/README.rst
View File

@ -22,7 +22,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent:
@ -38,7 +38,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -48,7 +48,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
Undocumented

4
src/CAS_SD/README.rst
View File

@ -11,7 +11,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_
Undocumented
@ -22,7 +22,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/CID/README.rst
View File

@ -13,7 +13,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png
@ -24,7 +24,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID/cid_lapack.irp.f#L1>`_
Undocumented

4
src/CID_SC2_selected/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/cid_sc2_selection.irp.f#L1>`_
Undocumented
@ -17,7 +17,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/CID_selected/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f#L13>`_
Undocumented
@ -20,7 +20,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

6
src/CIS/README.rst
View File

@ -6,7 +6,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
* The molecular orbitals are assumed orthonormal
@ -15,7 +15,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/super_ci.irp.f#L1>`_
Undocumented
@ -29,7 +29,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/CISD/README.rst
View File

@ -13,7 +13,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png
@ -24,7 +24,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_lapack.irp.f#L1>`_
Undocumented

4
src/CISD_SC2_selected/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
Undocumented
@ -17,7 +17,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/CISD_selected/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
Undocumented
@ -20,7 +20,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/DDCI_selected/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_
Undocumented
@ -17,7 +17,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

6
src/Determinants/README.rst
View File

@ -15,7 +15,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
* The MOs are orthonormal
* All the determinants have the same number of electrons
@ -30,7 +30,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -41,7 +41,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L103>`_
Copies the H_apply buffer to psi_coef.

6
src/Electrons/README.rst
View File

@ -10,7 +10,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
* ``elec_num`` >= 0
* ``elec_alpha_num`` >= 0
@ -22,7 +22,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -32,7 +32,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
Numbers of alpha ("up") , beta ("down") and total electrons

2
src/Ezfio_files/README.rst
View File

@ -9,7 +9,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment

4
src/FCIdump/README.rst
View File

@ -8,7 +8,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
Undocumented
@ -19,7 +19,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png

4
src/Full_CI/README.rst
View File

@ -8,7 +8,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
Undocumented
@ -22,7 +22,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

6
src/Generators_CAS/README.rst
View File

@ -7,7 +7,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
The active space is defined by the ``reference_bitmask``.
@ -16,7 +16,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_
Number of generator detetrminants
@ -41,7 +41,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png

4
src/Generators_full/README.rst
View File

@ -9,7 +9,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
Max degree of excitation (respect to HF) of the generators
@ -38,7 +38,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/Hartree_Fock/README.rst
View File

@ -8,7 +8,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. update_README.py.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png
@ -19,7 +19,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. update_README.py.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
Alpha Fock matrix in AO basis set

4
src/Integrals_Bielec/README.rst
View File

@ -14,7 +14,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -26,7 +26,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1>`_
integral of the AO basis <ik|jl> or (ij|kl)

4
src/Integrals_Monoelec/README.rst
View File

@ -2,7 +2,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -13,7 +13,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L1>`_
array of the mono electronic hamiltonian on the AOs basis

4
src/MOGuess/README.rst
View File

@ -6,7 +6,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -16,7 +16,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
Undocumented

6
src/MOs/README.rst
View File

@ -22,7 +22,7 @@ Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
ASSUMPTONS
==========
@ -34,7 +34,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -45,7 +45,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
Cholesky decomposition of AO Density matrix to

4
src/MP2/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
Undocumented
@ -17,7 +17,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

4
src/MRCC/README.rst
View File

@ -6,7 +6,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png
@ -18,7 +18,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
Undocumented

4
src/Molden/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`print_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L1>`_
Undocumented
@ -29,7 +29,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png

4
src/Nuclei/README.rst
View File

@ -10,7 +10,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png
@ -20,7 +20,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L215>`_
Array of the name of element, sorted by nuclear charge (integer)

4
src/Pseudo/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
@ -14,7 +14,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
.. image:: tree_dependancy.png

4
src/Selectors_full/README.rst
View File

@ -6,7 +6,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
energy of correlation per determinant respect to the Hartree Fock determinant
@ -163,7 +163,7 @@ Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
.. image:: tree_dependancy.png

2
src/Utils/README.rst
View File

@ -8,7 +8,7 @@ Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
.. update_README.py.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
Apply the rotation found by find_rotation