diff --git a/README.md b/README.md index 52f949c3..6c27753d 100644 --- a/README.md +++ b/README.md @@ -41,9 +41,9 @@ Demo ### 1) Configure - $ ./configure + $ ./configure.py -For example you can type `./configure config/gfortran.cfg` +For example you can type `./configure.py config/gfortran.cfg` This command has two purposes : diff --git a/configure b/configure.py similarity index 99% rename from configure rename to configure.py index 544770e1..19c2c2fe 100755 --- a/configure +++ b/configure.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """configure diff --git a/scripts/compilation/cache_compile.py b/scripts/compilation/cache_compile.py index 37f9b14b..d95adbda 100755 --- a/scripts/compilation/cache_compile.py +++ b/scripts/compilation/cache_compile.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 """ Save the .o from a .f90 and is the .o is asked a second time, retur it diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index b3e40a14..f1164627 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Usage: qp_create_ninja.py create (--development | --production) diff --git a/scripts/compilation/read_compilation_cfg.py b/scripts/compilation/read_compilation_cfg.py index 8145527c..a452e31f 100755 --- a/scripts/compilation/read_compilation_cfg.py +++ b/scripts/compilation/read_compilation_cfg.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- import os diff --git a/scripts/entanglement.py b/scripts/entanglement.py index c55cc98e..c61bae8f 100755 --- a/scripts/entanglement.py +++ b/scripts/entanglement.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- import sys import matplotlib.pyplot as plt diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 8d154fc2..4137bb0e 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Welcome to the ei_handler. diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py index 244f67a3..deea0463 100755 --- a/scripts/ezfio_interface/ezfio_generate_ocaml.py +++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 """ This program generates all the OCaml templates needed by qp_edit diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py index 24b10e0e..4a8e7ec4 100755 --- a/scripts/ezfio_interface/ezfio_generate_provider.py +++ b/scripts/ezfio_interface/ezfio_generate_provider.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 __author__ = "Applencourt PEP8" __date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)" diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 7f4f30be..6b415dd7 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 """ convert output of gamess/GAU$$IAN to ezfio diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 3b5d96c2..a100dd88 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 import os diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index e6a13441..c142cdb4 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Module utilitary diff --git a/scripts/module/qp_module.py b/scripts/module/qp_module.py index adeb3a46..e6baeee4 100755 --- a/scripts/module/qp_module.py +++ b/scripts/module/qp_module.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Usage: diff --git a/scripts/module/qp_update_readme.py b/scripts/module/qp_update_readme.py index cc42e49e..b76030e9 100755 --- a/scripts/module/qp_update_readme.py +++ b/scripts/module/qp_update_readme.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Updates the README.rst of a module diff --git a/scripts/perturbation.py b/scripts/perturbation.py index fab02b25..1639bd00 100755 --- a/scripts/perturbation.py +++ b/scripts/perturbation.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 import os diff --git a/scripts/pseudo/elts_num_ele.py b/scripts/pseudo/elts_num_ele.py index f0aa3179..243d3474 100644 --- a/scripts/pseudo/elts_num_ele.py +++ b/scripts/pseudo/elts_num_ele.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 import os diff --git a/scripts/pseudo/put_pseudo_in_ezfio.py b/scripts/pseudo/put_pseudo_in_ezfio.py index 9a62a3db..957e59da 100755 --- a/scripts/pseudo/put_pseudo_in_ezfio.py +++ b/scripts/pseudo/put_pseudo_in_ezfio.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Create the pseudo potential for a given atom diff --git a/scripts/qp_bitmasks.py b/scripts/qp_bitmasks.py index 3787ccb0..ff97edd3 100644 --- a/scripts/qp_bitmasks.py +++ b/scripts/qp_bitmasks.py @@ -1,4 +1,4 @@ -#! /usr/bin/env python +#! /usr/bin/env python2 BIT_KIND_SIZE=64 diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index 2bfd89e5..51915170 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 import os import sys diff --git a/scripts/save_current_mos.sh b/scripts/save_current_mos.sh index f9d7806f..3b546ca0 100755 --- a/scripts/save_current_mos.sh +++ b/scripts/save_current_mos.sh @@ -24,7 +24,7 @@ if [[ ! -f "${EZFIO}/mo_basis/mo_label" ]] then LABEL='no_label' else - LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label") + LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label" | xargs) #xargs trims the result fi DESTINATION="save/mo_basis/${LABEL}" diff --git a/scripts/utility/get_groups.py b/scripts/utility/get_groups.py index e8a24d84..0d79cae2 100755 --- a/scripts/utility/get_groups.py +++ b/scripts/utility/get_groups.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- import urllib diff --git a/scripts/utility/is_master_repository.py b/scripts/utility/is_master_repository.py index da5fb56f..c39914e1 100755 --- a/scripts/utility/is_master_repository.py +++ b/scripts/utility/is_master_repository.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 import subprocess pipe = subprocess.Popen("git config --get remote.origin.url", \ diff --git a/scripts/utility/qp_path.py b/scripts/utility/qp_path.py index f997ec21..eab6076c 100644 --- a/scripts/utility/qp_path.py +++ b/scripts/utility/qp_path.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python2 # -*- coding: utf-8 -*- import os