mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
Python2
This commit is contained in:
parent
600c82c021
commit
db72510ce4
2
configure.py → configure
vendored
2
configure.py → configure
vendored
@ -242,7 +242,7 @@ def checking(d_dependency):
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version = check_output("irpf90 -v".split()).strip()
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version = check_output("irpf90 -v".split()).strip()
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from distutils.version import LooseVersion
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from distutils.version import LooseVersion
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if LooseVersion(version) < LooseVersion("1.6.7"):
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if LooseVersion(version) < LooseVersion("1.7.2"):
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return 0
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return 0
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else:
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else:
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return a
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return a
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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s = H_apply("just_1h_1p")
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s = H_apply("just_1h_1p")
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@ -1,7 +1,7 @@
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! Generates subroutine H_apply_cid
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! Generates subroutine H_apply_cid
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! ----------------------------------
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! ----------------------------------
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import H_apply
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from generate_h_apply import H_apply
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H = H_apply("cid",do_double_exc=True,do_mono_exc=False)
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H = H_apply("cid",do_double_exc=True,do_mono_exc=False)
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print H
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print H
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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@ -16,7 +16,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st
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integer, intent(in) :: N_st
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integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from perturbation import perturbations
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from perturbation import perturbations
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for perturbation in perturbations:
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for perturbation in perturbations:
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@ -1,7 +1,7 @@
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! Generates subroutine H_apply_cisd
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! Generates subroutine H_apply_cisd
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! ----------------------------------
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! ----------------------------------
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import H_apply
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from generate_h_apply import H_apply
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H = H_apply("cis",do_double_exc=False)
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H = H_apply("cis",do_double_exc=False)
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print H
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print H
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@ -1,7 +1,7 @@
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! Generates subroutine H_apply_cisd
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! Generates subroutine H_apply_cisd
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! ----------------------------------
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! ----------------------------------
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import H_apply
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from generate_h_apply import H_apply
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H = H_apply("cisd")
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H = H_apply("cisd")
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print H
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print H
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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@ -16,7 +16,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st
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integer, intent(in) :: N_st
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integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from perturbation import perturbations
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from perturbation import perturbations
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for perturbation in perturbations:
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for perturbation in perturbations:
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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s = H_apply("just_1h_1p")
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s = H_apply("just_1h_1p")
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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s = H_apply("FCI")
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s = H_apply("FCI")
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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s = H_apply("mrcc")
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s = H_apply("mrcc")
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@ -1,5 +1,5 @@
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use bitmasks
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from generate_h_apply import *
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from generate_h_apply import *
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s = H_apply("mrpt")
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s = H_apply("mrpt")
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@ -1,4 +1,4 @@
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from perturbation import perturbations
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from perturbation import perturbations
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import os
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import os
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@ -1,4 +1,4 @@
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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import perturbation
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import perturbation
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END_SHELL
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END_SHELL
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@ -1,4 +1,4 @@
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#!/usr/bin/python
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#!/usr/bin/env python2
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print "#QP -> QMCPACK"
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print "#QP -> QMCPACK"
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@ -25,7 +25,6 @@ except ImportError:
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"quantum_package.rc"))
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"quantum_package.rc"))
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print "\n".join(["", "Error:", "source %s" % f, ""])
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print "\n".join(["", "Error:", "source %s" % f, ""])
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raise
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sys.exit(1)
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sys.exit(1)
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@ -820,13 +819,8 @@ if __name__ == "__main__":
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pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle")
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pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle")
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if arguments["update"]:
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if arguments["update"]:
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try:
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with open(pickle_path, 'rb') as handle:
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with open(pickle_path, 'rb') as handle:
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arguments = pickle.load(handle)
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arguments = pickle.load(handle)
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except IOError:
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print "You need to create first my friend"
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raise
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sys.exit(1)
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elif arguments["create"]:
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elif arguments["create"]:
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@ -928,7 +922,6 @@ if __name__ == "__main__":
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"- Or install a module that needs {0} with a main "]
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"- Or install a module that needs {0} with a main "]
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print "\n".join(l_msg).format(module.rel)
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print "\n".join(l_msg).format(module.rel)
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raise
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sys.exit(1)
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sys.exit(1)
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# ~#~#~#~#~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~#~#~#~ #
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call write_int(6,psi_det_size,'psi_det_size')
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call write_int(6,psi_det_size,'psi_det_size')
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TOUCH psi_det_size
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TOUCH psi_det_size
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BEGIN_SHELL [ /usr/bin/python ]
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BEGIN_SHELL [ /usr/bin/env python2 ]
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template_alpha_ext = """
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template_alpha_ext = """
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do %(i2)s = %(i1)s-1,1,-1
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do %(i2)s = %(i1)s-1,1,-1
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