From db72510ce4fda56abc44f8bb85a1f6b2b8f17ddc Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 2 May 2018 19:52:23 +0200 Subject: [PATCH] Python2 --- configure.py => configure | 2 +- plugins/All_singles/H_apply.irp.f | 2 +- plugins/CID/H_apply.irp.f | 2 +- plugins/CID_selected/H_apply.irp.f | 4 ++-- plugins/CIS/H_apply.irp.f | 2 +- plugins/CISD/H_apply.irp.f | 2 +- plugins/CISD_SC2_selected/H_apply.irp.f | 2 +- plugins/CISD_selected/H_apply.irp.f | 4 ++-- plugins/FOBOCI/H_apply.irp.f | 2 +- plugins/Full_CI/H_apply.irp.f | 2 +- plugins/MP2/H_apply.irp.f | 2 +- plugins/MRCC_Utils/H_apply.irp.f | 2 +- plugins/MRPT_Utils/H_apply.irp.f | 2 +- plugins/Perturbation/perturbation.irp.f | 2 +- plugins/Perturbation/perturbation.template.f | 2 +- plugins/QMC/qp_convert_qmcpack_to_ezfio.py | 2 +- scripts/compilation/qp_create_ninja.py | 7 ------- src/DavidsonUndressed/guess_lowest_state.irp.f | 2 +- 18 files changed, 19 insertions(+), 26 deletions(-) rename configure.py => configure (99%) diff --git a/configure.py b/configure similarity index 99% rename from configure.py rename to configure index 19c2c2fe..9bc8f24b 100755 --- a/configure.py +++ b/configure @@ -242,7 +242,7 @@ def checking(d_dependency): version = check_output("irpf90 -v".split()).strip() from distutils.version import LooseVersion - if LooseVersion(version) < LooseVersion("1.6.7"): + if LooseVersion(version) < LooseVersion("1.7.2"): return 0 else: return a diff --git a/plugins/All_singles/H_apply.irp.f b/plugins/All_singles/H_apply.irp.f index 04eb1804..24180cba 100644 --- a/plugins/All_singles/H_apply.irp.f +++ b/plugins/All_singles/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * s = H_apply("just_1h_1p") diff --git a/plugins/CID/H_apply.irp.f b/plugins/CID/H_apply.irp.f index 41584070..600c092f 100644 --- a/plugins/CID/H_apply.irp.f +++ b/plugins/CID/H_apply.irp.f @@ -1,7 +1,7 @@ ! Generates subroutine H_apply_cid ! ---------------------------------- -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import H_apply H = H_apply("cid",do_double_exc=True,do_mono_exc=False) print H diff --git a/plugins/CID_selected/H_apply.irp.f b/plugins/CID_selected/H_apply.irp.f index e3afaa9d..f11e599a 100644 --- a/plugins/CID_selected/H_apply.irp.f +++ b/plugins/CID_selected/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * from perturbation import perturbations @@ -16,7 +16,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st integer, intent(in) :: N_st double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from perturbation import perturbations for perturbation in perturbations: diff --git a/plugins/CIS/H_apply.irp.f b/plugins/CIS/H_apply.irp.f index cf68267e..929f01e7 100644 --- a/plugins/CIS/H_apply.irp.f +++ b/plugins/CIS/H_apply.irp.f @@ -1,7 +1,7 @@ ! Generates subroutine H_apply_cisd ! ---------------------------------- -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import H_apply H = H_apply("cis",do_double_exc=False) print H diff --git a/plugins/CISD/H_apply.irp.f b/plugins/CISD/H_apply.irp.f index 0df1da38..a66c997d 100644 --- a/plugins/CISD/H_apply.irp.f +++ b/plugins/CISD/H_apply.irp.f @@ -1,7 +1,7 @@ ! Generates subroutine H_apply_cisd ! ---------------------------------- -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import H_apply H = H_apply("cisd") print H diff --git a/plugins/CISD_SC2_selected/H_apply.irp.f b/plugins/CISD_SC2_selected/H_apply.irp.f index 76e3d95e..85371597 100644 --- a/plugins/CISD_SC2_selected/H_apply.irp.f +++ b/plugins/CISD_SC2_selected/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * from perturbation import perturbations diff --git a/plugins/CISD_selected/H_apply.irp.f b/plugins/CISD_selected/H_apply.irp.f index 91dfb9fc..8106105f 100644 --- a/plugins/CISD_selected/H_apply.irp.f +++ b/plugins/CISD_selected/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * from perturbation import perturbations @@ -16,7 +16,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st integer, intent(in) :: N_st double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from perturbation import perturbations for perturbation in perturbations: diff --git a/plugins/FOBOCI/H_apply.irp.f b/plugins/FOBOCI/H_apply.irp.f index d8ab02f1..5de9d124 100644 --- a/plugins/FOBOCI/H_apply.irp.f +++ b/plugins/FOBOCI/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * s = H_apply("just_1h_1p") diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f index a37e2165..bbfc67bb 100644 --- a/plugins/Full_CI/H_apply.irp.f +++ b/plugins/Full_CI/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * s = H_apply("FCI") diff --git a/plugins/MP2/H_apply.irp.f b/plugins/MP2/H_apply.irp.f index a5489149..c9842a4a 100644 --- a/plugins/MP2/H_apply.irp.f +++ b/plugins/MP2/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * from perturbation import perturbations diff --git a/plugins/MRCC_Utils/H_apply.irp.f b/plugins/MRCC_Utils/H_apply.irp.f index 7fedd1a8..375aa603 100644 --- a/plugins/MRCC_Utils/H_apply.irp.f +++ b/plugins/MRCC_Utils/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * s = H_apply("mrcc") diff --git a/plugins/MRPT_Utils/H_apply.irp.f b/plugins/MRPT_Utils/H_apply.irp.f index 6f17ab05..ee922fc4 100644 --- a/plugins/MRPT_Utils/H_apply.irp.f +++ b/plugins/MRPT_Utils/H_apply.irp.f @@ -1,5 +1,5 @@ use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import * s = H_apply("mrpt") diff --git a/plugins/Perturbation/perturbation.irp.f b/plugins/Perturbation/perturbation.irp.f index 208deab5..f7d1f478 100644 --- a/plugins/Perturbation/perturbation.irp.f +++ b/plugins/Perturbation/perturbation.irp.f @@ -1,4 +1,4 @@ -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] from perturbation import perturbations import os diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index a445bec0..6da5028f 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -1,4 +1,4 @@ -BEGIN_SHELL [ /usr/bin/env python ] +BEGIN_SHELL [ /usr/bin/env python2 ] import perturbation END_SHELL diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 94f0c347..54f6b5b5 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -1,4 +1,4 @@ -#!/usr/bin/python +#!/usr/bin/env python2 print "#QP -> QMCPACK" diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index f1164627..fd20c3dc 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -25,7 +25,6 @@ except ImportError: "quantum_package.rc")) print "\n".join(["", "Error:", "source %s" % f, ""]) - raise sys.exit(1) @@ -820,13 +819,8 @@ if __name__ == "__main__": pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle") if arguments["update"]: - try: with open(pickle_path, 'rb') as handle: arguments = pickle.load(handle) - except IOError: - print "You need to create first my friend" - raise - sys.exit(1) elif arguments["create"]: @@ -928,7 +922,6 @@ if __name__ == "__main__": "- Or install a module that needs {0} with a main "] print "\n".join(l_msg).format(module.rel) - raise sys.exit(1) # ~#~#~#~#~#~#~#~#~#~#~#~ # diff --git a/src/DavidsonUndressed/guess_lowest_state.irp.f b/src/DavidsonUndressed/guess_lowest_state.irp.f index f6d0a004..f827e86b 100644 --- a/src/DavidsonUndressed/guess_lowest_state.irp.f +++ b/src/DavidsonUndressed/guess_lowest_state.irp.f @@ -72,7 +72,7 @@ program first_guess call write_int(6,psi_det_size,'psi_det_size') TOUCH psi_det_size -BEGIN_SHELL [ /usr/bin/python ] +BEGIN_SHELL [ /usr/bin/env python2 ] template_alpha_ext = """ do %(i2)s = %(i1)s-1,1,-1