From 81ca7f2545f0bd74b4c091f17b80cd13154c47d5 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 4 Jun 2015 11:17:01 +0200 Subject: [PATCH] Remove ASSUMPTIONS.rst. Put it direcly in README.rst --- scripts/module/update_README.py | 29 ------------------------- src/AOs/ASSUMPTIONS.rst | 1 - src/AOs/README.rst | 3 --- src/Bitmask/ASSUMPTIONS.rst | 8 ------- src/CAS_SD/ASSUMPTIONS.rst | 0 src/CID/ASSUMPTIONS.rst | 0 src/CID_SC2_selected/ASSUMPTIONS.rst | 0 src/CID_selected/ASSUMPTIONS.rst | 0 src/CIS/ASSUMPTIONS.rst | 1 - src/CIS/README.rst | 4 ---- src/CISD/ASSUMPTIONS.rst | 0 src/CISD_SC2_selected/ASSUMPTIONS.rst | 0 src/CISD_selected/ASSUMPTIONS.rst | 0 src/DDCI_selected/ASSUMPTIONS.rst | 0 src/DensityFit/ASSUMPTIONS.rst | 0 src/Determinants/ASSUMPTIONS.rst | 7 ------ src/Electrons/ASSUMPTIONS.rst | 4 ---- src/Ezfio_files/ASSUMPTIONS.rst | 0 src/FCIdump/ASSUMPTIONS.rst | 0 src/Full_CI/ASSUMPTIONS.rst | 0 src/Generators_CAS/ASSUMPTIONS.rst | 1 - src/Generators_full/ASSUMPTIONS.rst | 0 src/Generators_restart/ASSUMPTIONS.rst | 0 src/Hartree_Fock/ASSUMPTIONS.rst | 0 src/Integrals_Bielec/ASSUMPTIONS.rst | 0 src/Integrals_Monoelec/ASSUMPTIONS.rst | 0 src/MOGuess/ASSUMPTIONS.rst | 0 src/MOs/ASSUMPTIONS.rst | 4 ---- src/MP2/ASSUMPTIONS.rst | 0 src/MRCC/ASSUMPTIONS.rst | 0 src/Molden/ASSUMPTIONS.rst | 0 src/Nuclei/ASSUMPTIONS.rst | 0 src/Perturbation/ASSUMPTIONS.rst | 6 ----- src/Perturbation/README.rst | 9 -------- src/Properties/ASSUMPTIONS.rst | 1 - src/Pseudo/ASSUMPTIONS.rst | 0 src/QmcChem/ASSUMPTIONS.rst | 0 src/Selectors_full/ASSUMPTIONS.rst | 0 src/Selectors_no_sorted/ASSUMPTIONS.rst | 0 src/SingleRefMethod/ASSUMPTIONS.rst | 0 src/Utils/ASSUMPTIONS.rst | 0 41 files changed, 78 deletions(-) delete mode 100644 src/AOs/ASSUMPTIONS.rst delete mode 100644 src/Bitmask/ASSUMPTIONS.rst delete mode 100644 src/CAS_SD/ASSUMPTIONS.rst delete mode 100644 src/CID/ASSUMPTIONS.rst delete mode 100644 src/CID_SC2_selected/ASSUMPTIONS.rst delete mode 100644 src/CID_selected/ASSUMPTIONS.rst delete mode 100644 src/CIS/ASSUMPTIONS.rst delete mode 100644 src/CISD/ASSUMPTIONS.rst delete mode 100644 src/CISD_SC2_selected/ASSUMPTIONS.rst delete mode 100644 src/CISD_selected/ASSUMPTIONS.rst delete mode 100644 src/DDCI_selected/ASSUMPTIONS.rst delete mode 100644 src/DensityFit/ASSUMPTIONS.rst delete mode 100644 src/Determinants/ASSUMPTIONS.rst delete mode 100644 src/Electrons/ASSUMPTIONS.rst delete mode 100644 src/Ezfio_files/ASSUMPTIONS.rst delete mode 100644 src/FCIdump/ASSUMPTIONS.rst delete mode 100644 src/Full_CI/ASSUMPTIONS.rst delete mode 100644 src/Generators_CAS/ASSUMPTIONS.rst delete mode 100644 src/Generators_full/ASSUMPTIONS.rst delete mode 100644 src/Generators_restart/ASSUMPTIONS.rst delete mode 100644 src/Hartree_Fock/ASSUMPTIONS.rst delete mode 100644 src/Integrals_Bielec/ASSUMPTIONS.rst delete mode 100644 src/Integrals_Monoelec/ASSUMPTIONS.rst delete mode 100644 src/MOGuess/ASSUMPTIONS.rst delete mode 100644 src/MOs/ASSUMPTIONS.rst delete mode 100644 src/MP2/ASSUMPTIONS.rst delete mode 100644 src/MRCC/ASSUMPTIONS.rst delete mode 100644 src/Molden/ASSUMPTIONS.rst delete mode 100644 src/Nuclei/ASSUMPTIONS.rst delete mode 100644 src/Perturbation/ASSUMPTIONS.rst delete mode 100644 src/Properties/ASSUMPTIONS.rst delete mode 100644 src/Pseudo/ASSUMPTIONS.rst delete mode 100644 src/QmcChem/ASSUMPTIONS.rst delete mode 100644 src/Selectors_full/ASSUMPTIONS.rst delete mode 100644 src/Selectors_no_sorted/ASSUMPTIONS.rst delete mode 100644 src/SingleRefMethod/ASSUMPTIONS.rst delete mode 100644 src/Utils/ASSUMPTIONS.rst diff --git a/scripts/module/update_README.py b/scripts/module/update_README.py index 02a78f53..ee9f9ca6 100755 --- a/scripts/module/update_README.py +++ b/scripts/module/update_README.py @@ -43,34 +43,6 @@ def fetch_splitted_data(): return result - -def update_assumptions(data): - """Read the ASSUMPTIONS.rst file, and replace the data with it.""" - - try: - file = open('ASSUMPTIONS.rst', 'r') - except IOError: - file = open('ASSUMPTIONS.rst', 'w') - assumptions = "" - else: - assumptions = file.read() - file.close() - - if assumptions.strip() != "": - assumptions = Assum_key + header + assumptions + '\n\n' - - has_assumptions = False - for i in range(len(data)): - if data[i].startswith(Assum_key): - has_assumptions = True - data[i] = assumptions - - if not has_assumptions: - data.insert(1, assumptions) - - return data - - def update_needed(data): """Read the NEEDED_CHILDREN_MODULES file, and replace the data with it. Create the links to the GitHub pages.""" @@ -195,7 +167,6 @@ def git_add(): def main(): data = fetch_splitted_data() - data = update_assumptions(data) data = update_documentation(data) data = update_needed(data) output = ''.join(data) diff --git a/src/AOs/ASSUMPTIONS.rst b/src/AOs/ASSUMPTIONS.rst deleted file mode 100644 index cede1de9..00000000 --- a/src/AOs/ASSUMPTIONS.rst +++ /dev/null @@ -1 +0,0 @@ -* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading diff --git a/src/AOs/README.rst b/src/AOs/README.rst index 21b86e2f..d98ff003 100644 --- a/src/AOs/README.rst +++ b/src/AOs/README.rst @@ -27,9 +27,6 @@ the two electron integrals. Assumptions =========== -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. - * The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading diff --git a/src/Bitmask/ASSUMPTIONS.rst b/src/Bitmask/ASSUMPTIONS.rst deleted file mode 100644 index ac489a54..00000000 --- a/src/Bitmask/ASSUMPTIONS.rst +++ /dev/null @@ -1,8 +0,0 @@ -``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent: - -.. code_block:: fortran - - 2**bit_kind_shift = bit_kind_size - bit_kind = bit_kind_size / 8 - - diff --git a/src/CAS_SD/ASSUMPTIONS.rst b/src/CAS_SD/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/CID/ASSUMPTIONS.rst b/src/CID/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/CID_SC2_selected/ASSUMPTIONS.rst b/src/CID_SC2_selected/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/CID_selected/ASSUMPTIONS.rst b/src/CID_selected/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/CIS/ASSUMPTIONS.rst b/src/CIS/ASSUMPTIONS.rst deleted file mode 100644 index bbe7afec..00000000 --- a/src/CIS/ASSUMPTIONS.rst +++ /dev/null @@ -1 +0,0 @@ -* The molecular orbitals are assumed orthonormal diff --git a/src/CIS/README.rst b/src/CIS/README.rst index 71fb9e50..65f86baa 100644 --- a/src/CIS/README.rst +++ b/src/CIS/README.rst @@ -4,10 +4,6 @@ CIS Module Assumptions =========== - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. - * The molecular orbitals are assumed orthonormal diff --git a/src/CISD/ASSUMPTIONS.rst b/src/CISD/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/CISD_SC2_selected/ASSUMPTIONS.rst b/src/CISD_SC2_selected/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/CISD_selected/ASSUMPTIONS.rst b/src/CISD_selected/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/DDCI_selected/ASSUMPTIONS.rst b/src/DDCI_selected/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/DensityFit/ASSUMPTIONS.rst b/src/DensityFit/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Determinants/ASSUMPTIONS.rst b/src/Determinants/ASSUMPTIONS.rst deleted file mode 100644 index e9e24d09..00000000 --- a/src/Determinants/ASSUMPTIONS.rst +++ /dev/null @@ -1,7 +0,0 @@ -* The MOs are orthonormal -* All the determinants have the same number of electrons -* The determinants are orthonormal -* The number of generator determinants <= the number of determinants -* All the determinants in the H_apply buffer are supposed to be different from the - wave function determinants -* All the determinants in the H_apply buffer are supposed to be unique diff --git a/src/Electrons/ASSUMPTIONS.rst b/src/Electrons/ASSUMPTIONS.rst deleted file mode 100644 index 134b8b36..00000000 --- a/src/Electrons/ASSUMPTIONS.rst +++ /dev/null @@ -1,4 +0,0 @@ -* ``elec_num`` >= 0 -* ``elec_alpha_num`` >= 0 -* ``elec_beta_num`` >= 0 -* ``elec_alpha_num`` >= ``elec_beta_num`` diff --git a/src/Ezfio_files/ASSUMPTIONS.rst b/src/Ezfio_files/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/FCIdump/ASSUMPTIONS.rst b/src/FCIdump/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Full_CI/ASSUMPTIONS.rst b/src/Full_CI/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Generators_CAS/ASSUMPTIONS.rst b/src/Generators_CAS/ASSUMPTIONS.rst deleted file mode 100644 index f1a09bde..00000000 --- a/src/Generators_CAS/ASSUMPTIONS.rst +++ /dev/null @@ -1 +0,0 @@ -The active space is defined by the ``reference_bitmask``. diff --git a/src/Generators_full/ASSUMPTIONS.rst b/src/Generators_full/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Generators_restart/ASSUMPTIONS.rst b/src/Generators_restart/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Hartree_Fock/ASSUMPTIONS.rst b/src/Hartree_Fock/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Integrals_Bielec/ASSUMPTIONS.rst b/src/Integrals_Bielec/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Integrals_Monoelec/ASSUMPTIONS.rst b/src/Integrals_Monoelec/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/MOGuess/ASSUMPTIONS.rst b/src/MOGuess/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/MOs/ASSUMPTIONS.rst b/src/MOs/ASSUMPTIONS.rst deleted file mode 100644 index 8514ef73..00000000 --- a/src/MOs/ASSUMPTIONS.rst +++ /dev/null @@ -1,4 +0,0 @@ -ASSUMPTONS -========== - -* The AO basis functions are normalized. diff --git a/src/MP2/ASSUMPTIONS.rst b/src/MP2/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/MRCC/ASSUMPTIONS.rst b/src/MRCC/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Molden/ASSUMPTIONS.rst b/src/Molden/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Nuclei/ASSUMPTIONS.rst b/src/Nuclei/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Perturbation/ASSUMPTIONS.rst b/src/Perturbation/ASSUMPTIONS.rst deleted file mode 100644 index fd22e8a3..00000000 --- a/src/Perturbation/ASSUMPTIONS.rst +++ /dev/null @@ -1,6 +0,0 @@ -* This is not allowed: - - subroutine & - pt2_.... - - diff --git a/src/Perturbation/README.rst b/src/Perturbation/README.rst index 75668b37..74625c91 100644 --- a/src/Perturbation/README.rst +++ b/src/Perturbation/README.rst @@ -58,24 +58,15 @@ Ndet N_st Number of states - - - - Assumptions =========== -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. - * This is not allowed: subroutine & pt2_.... - - Documentation ============= diff --git a/src/Properties/ASSUMPTIONS.rst b/src/Properties/ASSUMPTIONS.rst deleted file mode 100644 index c5042db8..00000000 --- a/src/Properties/ASSUMPTIONS.rst +++ /dev/null @@ -1 +0,0 @@ -THIS FILE HAS TO BE FILLED diff --git a/src/Pseudo/ASSUMPTIONS.rst b/src/Pseudo/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/QmcChem/ASSUMPTIONS.rst b/src/QmcChem/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Selectors_full/ASSUMPTIONS.rst b/src/Selectors_full/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Selectors_no_sorted/ASSUMPTIONS.rst b/src/Selectors_no_sorted/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/SingleRefMethod/ASSUMPTIONS.rst b/src/SingleRefMethod/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Utils/ASSUMPTIONS.rst b/src/Utils/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000