diff --git a/INSTALL.rst b/INSTALL.rst
index 979c8edd..f1657dbb 100644
--- a/INSTALL.rst
+++ b/INSTALL.rst
@@ -25,8 +25,8 @@ sets all the environment variables required for the normal operation of the
Running this script will also tell you which external dependencies are missing
and need to be installed.
-When all dependencies have been installed, ( the :command:`configure` will tell you)
-source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
+When all dependencies have been installed, ( the :command:`configure` will tell you)
+source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
Requirements
@@ -36,7 +36,7 @@ Requirements
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
- `GNU make`_
- `Autoconf`_
-- `Python`_ > 2.6
+- `Python`_ > 3.0
- |IRPF90| : Fortran code generator
- |EZFIO| : Easy Fortran Input/Output library generator
- |BLAS| and |LAPACK|
@@ -44,7 +44,7 @@ Requirements
- `GNU Patch`_
- |ZeroMQ| : networking library
- `GMP `_ : Gnu Multiple Precision Arithmetic Library
-- |OCaml| compiler with |OPAM| package manager
+- |OCaml| compiler with |OPAM| package manager
- `Bubblewrap `_ : Sandboxing tool required by Opam
- `libcap `_ : POSIX capabilities required by Bubblewrap
- |Ninja| : a parallel build system
@@ -74,29 +74,29 @@ Help for installing external dependencies
Using the :command:`configure` executable
-----------------------------------------
-The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
-The command is to be used as follows:
+The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
+The command is to be used as follows:
.. code:: bash
./configure --install
-The following packages are supported by the :command:`configure` installer:
+The following packages are supported by the :command:`configure` installer:
-* ninja
-* irpf90
-* zeromq
+* ninja
+* irpf90
+* zeromq
* f77zmq
* gmp
* libcap
* bwrap
* ocaml ( :math:`\approx` 10 minutes)
-* ezfio
-* docopt
-* resultsFile
+* ezfio
+* docopt
+* resultsFile
* bats
-Example:
+Example:
.. code:: bash
@@ -115,7 +115,7 @@ Example:
If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
-If the :command:`configure` executable does not succeed to install a specific dependency,
+If the :command:`configure` executable does not succeed to install a specific dependency,
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
@@ -140,7 +140,7 @@ IRPF90
------
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
-to Parameters (IRP) method.
+to Parameters (IRP) method.
* Download the latest version of IRPF90
here : ``_ and move
@@ -312,26 +312,26 @@ OCaml
``_
and move it in the :file:`${QP_ROOT}/external` directory
-* If you use OCaml only with the |qp|, you can install the OPAM directory
+* If you use OCaml only with the |qp|, you can install the OPAM directory
containing the compiler and all the installed libraries in the
:file:`${QP_ROOT}/external` directory as
.. code:: bash
-
+
export OPAMROOT=${QP_ROOT}/external/opam
* Run the installer
.. code:: bash
-
+
echo ${QP_ROOT}/bin
${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
use it as an answer to where :command:`opam` should be installed.
-
+
* Install the OCaml compiler
@@ -370,11 +370,11 @@ Docopt
*Docopt* is a Python package defining a command-line interface description language.
-If you have *pip* for Python2, you can do
+If you have *pip* for Python3, you can do
.. code:: bash
- pip2 install --user docopt
+ python3 -m pip install --user docopt
Otherwise,
diff --git a/bin/qp_basis b/bin/qp_basis
index 87a04ccc..8722205b 100755
--- a/bin/qp_basis
+++ b/bin/qp_basis
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
@@ -12,7 +12,7 @@ Usage:
"""
-from __future__ import print_function
+
import sys
import os
import subprocess
diff --git a/bin/qp_name b/bin/qp_name
index f0551652..d15e16d0 100755
--- a/bin/qp_name
+++ b/bin/qp_name
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
Displays the names of all the files in which the provider/subroutine/function
@@ -30,7 +30,7 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_ROOT
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
@@ -38,7 +38,7 @@ def main(arguments):
"""Main function"""
# Check that name exist in */IRPF90_man
- print "Checking that name exists..."
+ print("Checking that name exists...")
all_modules = os.listdir(QP_SRC)
f = arguments[""]+".l"
@@ -52,21 +52,21 @@ def main(arguments):
if found: break
if not found:
- print "Error:"
- print "The variable/subroutine/function \""+arguments[""] \
- + "\" was not found in the sources."
- print "Did you compile the code at the root?"
- print "Continue? [y/N] ",
+ print("Error:")
+ print("The variable/subroutine/function \""+arguments[""] \
+ + "\" was not found in the sources.")
+ print("Did you compile the code at the root?")
+ print("Continue? [y/N] ", end=' ')
cont = sys.stdin.read(1).strip() in ["y", "Y"]
if not cont:
- print "Aborted"
+ print("Aborted")
sys.exit(1)
# Now search in all the files
if arguments["--rename"]:
- print "Replacing..."
+ print("Replacing...")
else:
- print "Searching..."
+ print("Searching...")
name = re.compile(r"\b"+arguments[""]+r"\b", re.IGNORECASE)
@@ -84,15 +84,15 @@ def main(arguments):
with open(filename, "r") as f:
f_in = f.read()
if name.search(f_in):
- print filename
+ print(filename)
if arguments["--rename"]:
f_new = name.sub(arguments["--rename"], f_in)
with open(filename, "w") as f:
f.write(f_new)
- print "Done"
+ print("Done")
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
- print >>f, "qp_name "+" ".join(sys.argv[1:])
+ print("qp_name "+" ".join(sys.argv[1:]), file=f)
diff --git a/bin/qp_plugins b/bin/qp_plugins
index b32f907f..ef0f5a45 100755
--- a/bin/qp_plugins
+++ b/bin/qp_plugins
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Usage:
@@ -43,9 +43,9 @@ try:
from module_handler import get_l_module_descendant
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
except ImportError:
- print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
- print "(`source ${QP_ROOT}/quantum_package.rc`)"
- print sys.exit(1)
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
+ print(sys.exit(1))
def save_new_module(path, l_child):
@@ -58,7 +58,7 @@ def save_new_module(path, l_child):
try:
os.makedirs(path)
except OSError:
- print "The module ({0}) already exists...".format(path)
+ print("The module ({0}) already exists...".format(path))
sys.exit(1)
with open(os.path.join(path, "NEED"), "w") as f:
@@ -105,7 +105,7 @@ def main(arguments):
if arguments["list"]:
if arguments["--repositories"]:
for repo in get_repositories():
- print repo
+ print(repo)
else:
# Search in QP_PLUGINS all directories with a NEED file
@@ -121,7 +121,7 @@ def main(arguments):
for (x, y) in l_tmp:
d_tmp[x] = y
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
- l_repository = d_tmp.keys()
+ l_repository = list(d_tmp.keys())
if l_repository == []:
l_result = []
else:
@@ -142,7 +142,7 @@ def main(arguments):
l_result = [f for f in l_plugins if f not in l_installed]
for module in sorted(l_result):
- print "%-30s %-30s"%(module, repo_of_plugin[module])
+ print("%-30s %-30s"%(module, repo_of_plugin[module]))
if arguments["create"]:
@@ -159,29 +159,29 @@ def main(arguments):
path = os.path.join(QP_PLUGINS, repository, name)
- print "Created plugin:"
- print path, '\n'
+ print("Created plugin:")
+ print(path, '\n')
for children in l_children:
if children not in m_instance.dict_descendant:
- print "Error: {0} is not a valid module.".format(children)
+ print("Error: {0} is not a valid module.".format(children))
sys.exit(1)
- print "Needed modules:"
- print l_children, '\n'
+ print("Needed modules:")
+ print(l_children, '\n')
- print "This corresponds to using the following modules:"
- print l_children + m_instance.l_descendant_unique(l_children), '\n'
+ print("This corresponds to using the following modules:")
+ print(l_children + m_instance.l_descendant_unique(l_children), '\n')
- print "Which is reduced to:"
+ print("Which is reduced to:")
l_child_reduce = m_instance.l_reduce_tree(l_children)
- print l_child_reduce, '\n'
+ print(l_child_reduce, '\n')
- print "Installation",
+ print("Installation", end=' ')
save_new_module(path, l_child_reduce)
- print " [ OK ]"
- print ""
+ print(" [ OK ]")
+ print("")
arguments["create"] = False
arguments["install"] = True
main(arguments)
@@ -228,7 +228,7 @@ def main(arguments):
for (x, y) in [os.path.split(f) for f in l_tmp]:
d_repo_of_plugin[y] = x
d_repo[x] = None
- l_repository = d_repo.keys()
+ l_repository = list(d_repo.keys())
d_plugin = get_dict_child(l_repository)
@@ -236,7 +236,7 @@ def main(arguments):
d_child.update(d_plugin)
normalize_case = {}
- for name in d_local.keys() + d_plugin.keys():
+ for name in list(d_local.keys()) + list(d_plugin.keys()):
normalize_case[name.lower()] = name
l_name = [normalize_case[name.lower()] for name in arguments[""]]
@@ -244,7 +244,7 @@ def main(arguments):
for name in l_name:
if name in d_local:
- print "{0} Is already installed".format(name)
+ print("{0} Is already installed".format(name))
l_module_descendant = get_l_module_descendant(d_child, l_name)
@@ -252,10 +252,10 @@ def main(arguments):
if l_module_to_cp:
- print "Required dependencies:"
- print l_module_to_cp
+ print("Required dependencies:")
+ print(l_module_to_cp)
- print "Installation...",
+ print("Installation...", end=' ')
for module_to_cp in l_module_to_cp:
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
@@ -269,10 +269,10 @@ def main(arguments):
subprocess.check_call([install])
os.chdir(wd)
except OSError:
- print "The src directory is broken. Please remove %s" % des
+ print("The src directory is broken. Please remove %s" % des)
raise
subprocess.check_call(["qp_create_ninja", "update"])
- print "[ OK ]"
+ print("[ OK ]")
elif arguments["uninstall"]:
@@ -285,17 +285,17 @@ def main(arguments):
l_failed = [name for name in l_name if name not in d_local]
if l_failed:
- print "Plugins not installed:"
+ print("Plugins not installed:")
for name in sorted(l_failed):
- print "%s" % name
+ print("%s" % name)
sys.exit(1)
l_name_to_remove = l_name + \
[module for module in m_instance.l_module \
for name in l_name if name in d_descendant[module]]
- print "Removing plugins:"
- print l_name_to_remove
+ print("Removing plugins:")
+ print(l_name_to_remove)
for module in set(l_name_to_remove):
@@ -310,7 +310,7 @@ def main(arguments):
try:
os.unlink(os.path.join(QP_SRC, module))
except OSError:
- print "%s is a core module which can't be removed" % module
+ print("%s is a core module which can't be removed" % module)
elif arguments["update"]:
@@ -321,7 +321,7 @@ def main(arguments):
l_repositories = get_repositories()
for repo in l_repositories:
- print "Updating ", repo
+ print("Updating ", repo)
os.chdir(os.path.join(QP_PLUGINS,repo))
git_cmd=["git", "pull"]
subprocess.check_call(git_cmd)
diff --git a/bin/qp_set_frozen_large_core b/bin/qp_set_frozen_large_core
index cce5ca70..6950b90c 100755
--- a/bin/qp_set_frozen_large_core
+++ b/bin/qp_set_frozen_large_core
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
@@ -23,7 +23,7 @@ import os.path
try:
import qp_path
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
from docopt import docopt
@@ -62,7 +62,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
- print n_frozen
+ print(n_frozen)
sys.exit(0)
if n_frozen == 0:
diff --git a/bin/qp_test b/bin/qp_test
index e1730cc8..67b3ea02 100755
--- a/bin/qp_test
+++ b/bin/qp_test
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
@@ -21,8 +21,8 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_TESTS
except ImportError:
- print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
- print "(`source ${QP_ROOT}/quantum_package.rc`)"
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
sys.exit(1)
@@ -54,11 +54,11 @@ def main(arguments):
os.chdir(QP_TESTS)
for bats_file in l_bats:
- print ""
- print "-~-~-~-~-~-~"
- print ""
- print "Running tests for %s"%(bats_file)
- print ""
+ print("")
+ print("-~-~-~-~-~-~")
+ print("")
+ print("Running tests for %s"%(bats_file))
+ print("")
if arguments["-v"]:
p = None
if arguments["TEST"]:
@@ -66,7 +66,7 @@ def main(arguments):
else:
test = ""
try:
- os.system(test+" python2 bats_to_sh.py "+bats_file+
+ os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash")
except:
if p:
diff --git a/configure b/configure
index b786cc52..5c5ce1ab 100755
--- a/configure
+++ b/configure
@@ -17,14 +17,14 @@ export CC=gcc
# /!\ When updating version, update also etc files
-EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
+EZFIO_TGZ="EZFIO.2.0.2.tar.gz"
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
-IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
+IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v2.0.0/irpf90-v2.0.0.tar.gz"
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
@@ -154,7 +154,7 @@ function find_exe() {
}
function find_python_lib() {
- python2 -c "import $1" &> /dev/null && echo "$1" || not_found
+ python3 -c "import $1" &> /dev/null && echo "$1" || not_found
}
function find_lib() {
diff --git a/docs/Makefile b/docs/Makefile
index 7f886cbc..8ec191fc 100644
--- a/docs/Makefile
+++ b/docs/Makefile
@@ -14,7 +14,7 @@ help:
.PHONY: help Makefile auto
auto:
- cd source ; python2 auto_generate.py
+ cd source ; python3 auto_generate.py
# Catch-all target: route all unknown targets to Sphinx using the new
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
diff --git a/docs/source/auto_generate.py b/docs/source/auto_generate.py
index a4dd32ca..11029c3b 100755
--- a/docs/source/auto_generate.py
+++ b/docs/source/auto_generate.py
@@ -1,9 +1,9 @@
#!/usr/bin/env python2
-from __future__ import print_function
+
import os
import sys
-import ConfigParser
+import configparser
from module_handler import get_binaries
@@ -27,7 +27,7 @@ def generate_modules(abs_module, entities):
EZFIO = os.path.join(abs_module,'EZFIO.cfg')
if os.path.exists(EZFIO):
rst += ["", "EZFIO parameters", "----------------", ""]
- config_file = ConfigParser.ConfigParser()
+ config_file = configparser.ConfigParser()
with open(EZFIO, 'r') as f:
config_file.readfp(f)
for section in config_file.sections():
diff --git a/etc/irpf90.rc b/etc/irpf90.rc
index 42ec4502..8016edf6 100644
--- a/etc/irpf90.rc
+++ b/etc/irpf90.rc
@@ -1,7 +1,7 @@
# Configuration of IRPF90 package
# Set the path of IRPF90 here:
-export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
+export IRPF90_PATH=${QP_ROOT}/external/irpf90-v2.0.0
export PATH=${PATH}:${IRPF90_PATH}/bin
export IRPF90=${IRPF90_PATH}/bin/irpf90
@@ -10,10 +10,10 @@ function source_if_exists() {
if [[ -f $1 ]]; then
cd $(dirname $1) ; source $(basename $1) ; cd -
fi &> /dev/null
-}
+}
source ${QP_ROOT}/etc/autocomplete.rc
source_if_exists "${IRPF90_PATH}/irpman-completions.bash"
-
+
diff --git a/external/EZFIO.1.6.2.tar.gz b/external/EZFIO.1.6.2.tar.gz
deleted file mode 100644
index f364f88f..00000000
Binary files a/external/EZFIO.1.6.2.tar.gz and /dev/null differ
diff --git a/external/EZFIO.2.0.2.tar.gz b/external/EZFIO.2.0.2.tar.gz
new file mode 100644
index 00000000..3d1e7d75
Binary files /dev/null and b/external/EZFIO.2.0.2.tar.gz differ
diff --git a/scripts/compilation/cache_compile.py b/scripts/compilation/cache_compile.py
index d95adbda..440f6498 100755
--- a/scripts/compilation/cache_compile.py
+++ b/scripts/compilation/cache_compile.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
Save the .o from a .f90
and is the .o is asked a second time, retur it
@@ -13,9 +13,9 @@ import re
import shutil
import subprocess
-r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
-p = re.compile(ur'-I IRPF90_temp/\S*\s+')
-mod = re.compile(ur'module\s+(?P\S+).+end\s?module\s+(?P=mod)?',
+r = re.compile(r'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
+p = re.compile(r'-I IRPF90_temp/\S*\s+')
+mod = re.compile(r'module\s+(?P\S+).+end\s?module\s+(?P=mod)?',
re.MULTILINE | re.IGNORECASE)
tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm")
diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja
index bb064d85..3d4e56dc 100755
--- a/scripts/compilation/qp_create_ninja
+++ b/scripts/compilation/qp_create_ninja
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Usage: qp_create_ninja create (--development | --production)
@@ -24,7 +24,7 @@ except ImportError:
"..",
"quantum_package.rc"))
- print "\n".join(["", "Error:", "source %s" % f, ""])
+ print("\n".join(["", "Error:", "source %s" % f, ""]))
sys.exit(1)
# Compress path
@@ -124,7 +124,7 @@ def dict_module_genelogy_path(d_module_genelogy):
d_module_genelogy
"""
d = dict()
- for module_rel, l_children_rel in d_module_genelogy.iteritems():
+ for module_rel, l_children_rel in d_module_genelogy.items():
module_abs = real_join(QP_SRC, module_rel)
p = Path(module_abs, module_rel)
@@ -235,11 +235,11 @@ def ninja_ezfio_cfg_build(l_util):
"""
l_string = []
- for m in l_util.itervalues():
+ for m in l_util.values():
str_ = "build {1} {2}: build_ezfio_interface {0}"
- l_string += [str_.format(*map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
- m.ez_config.abs)))]
+ l_string += [str_.format(*list(map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
+ m.ez_config.abs))))]
l_string += [" sub_module = {0}".format(comp_path(m.ez_module.abs))]
l_string += [""]
@@ -257,8 +257,8 @@ def ninja_ezfio_config_build(l_ezfio_config):
file_source = m.path_in_module
file_create = m.path_in_ezfio
- l_string += ["build {0}: build_ezfio_config {1}".format(*map(comp_path,(file_create,
- file_source)))]
+ l_string += ["build {0}: build_ezfio_config {1}".format(*list(map(comp_path,(file_create,
+ file_source))))]
l_string += [""]
return l_string
@@ -291,7 +291,7 @@ def ninja_ezfio_build(l_ezfio_config, l_util):
"""
l_ezfio_config = [i.path_in_ezfio for i in l_ezfio_config]
- l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.itervalues()]
+ l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.values()]
str_ = " ".join(map(comp_path,(l_ezfio_config + l_ezfio_from_cfg)))
l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""]
@@ -335,7 +335,7 @@ def ninja_symlink_build(path_module, l_symlink):
""]
for symlink in l_symlink:
- l_string += ["build {0}: build_symlink {1}".format(*map(comp_path,(symlink.destination, symlink.source))), ""]
+ l_string += ["build {0}: build_symlink {1}".format(*list(map(comp_path,(symlink.destination, symlink.source)))), ""]
return l_string
@@ -360,7 +360,7 @@ def ninja_gitignore_build(path_module, d_binaries, l_symlink):
path_gitignore = comp_path(join(path_module.abs, ".gitignore"))
- l_b = map(comp_path,[i.abs for i in d_binaries[path_module]])
+ l_b = list(map(comp_path,[i.abs for i in d_binaries[path_module]]))
root = "build {0}: build_gitignore {1}".format(path_gitignore,
" ".join(l_b))
@@ -420,9 +420,9 @@ def get_file_dependency(d_info_module):
"""
d_irp = defaultdict(dict)
- for module, l_children in d_info_module.iteritems():
+ for module, l_children in d_info_module.items():
- for key, values in get_l_file_for_module(module).iteritems():
+ for key, values in get_l_file_for_module(module).items():
if key in ["l_src"]:
values = [join(module.abs, o) for o in values]
if key in ["l_obj"]:
@@ -431,7 +431,7 @@ def get_file_dependency(d_info_module):
d_irp[module][key] = values
for children in l_children:
- for key, values in get_l_file_for_module(children).iteritems():
+ for key, values in get_l_file_for_module(children).items():
if key in ["l_src"]:
values = [join(module.abs, children.rel, o)
for o in values]
@@ -495,10 +495,10 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
# D e p e n d a n c y #
# ~#~#~#~#~#~#~#~#~#~ #
- l_depend = map(comp_path,d_irp[path_module]["l_depend"])
- l_src = map(comp_path,d_irp[path_module]["l_src"])
- l_obj = map(comp_path,d_irp[path_module]["l_obj"])
- l_template = map(comp_path,d_irp[path_module]["l_template"])
+ l_depend = list(map(comp_path,d_irp[path_module]["l_depend"]))
+ l_src = list(map(comp_path,d_irp[path_module]["l_src"]))
+ l_obj = list(map(comp_path,d_irp[path_module]["l_obj"]))
+ l_template = list(map(comp_path,d_irp[path_module]["l_template"]))
if l_needed_molule:
l_symlink = ["l_symlink_{0}".format(path_module.rel)]
@@ -544,6 +544,7 @@ def get_binaries(path_module):
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdout, stderr = process.communicate()
+ stdout = stdout.decode()
except OSError:
return []
else:
@@ -641,7 +642,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
# ~#~#~ #
ninja_module_path = join(comp_path(path_module.abs), "IRPF90_temp/build.ninja")
- l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
+ l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
# ~#~#~#~#~#~ #
# s t r i n g #
@@ -658,7 +659,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
def ninja_module_build(path_module, d_binaries):
- l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
+ l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
path_readme = os.path.join(comp_path(path_module.abs), "README.rst")
@@ -829,14 +830,14 @@ if __name__ == "__main__":
dict_root = module_instance.dict_root
dict_root_path = dict_module_genelogy_path(dict_root)
- l_all_module = d_genealogy_path.keys()
+ l_all_module = list(d_genealogy_path.keys())
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# M o d u l e _ t o _ i r p #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
d_binaries = get_dict_binaries(l_all_module, mode="development")
- l_module = d_binaries.keys()
+ l_module = list(d_binaries.keys())
# ~#~#~#~#~#~#~#~#~#~#~#~ #
diff --git a/scripts/compilation/read_compilation_cfg.py b/scripts/compilation/read_compilation_cfg.py
index 7a9af801..45518701 100755
--- a/scripts/compilation/read_compilation_cfg.py
+++ b/scripts/compilation/read_compilation_cfg.py
@@ -1,8 +1,8 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
import os, sys
-import ConfigParser
+import configparser
def get_l_option_section(config):
@@ -17,10 +17,10 @@ def get_compilation_option(pwd_cfg, flag_name):
Return the flag compilation of a compile.cfg located in pwd_cfg
"""
if not os.path.isfile(pwd_cfg):
- print "Configuration file %s not found"%(pwd_cfg)
+ print("Configuration file %s not found"%(pwd_cfg))
sys.exit(1)
- config = ConfigParser.ConfigParser()
+ config = configparser.ConfigParser(inline_comment_prefixes=(';','#'))
config.read(pwd_cfg)
if flag_name == "FC" and config.getboolean("OPTION","CACHE"):
@@ -33,7 +33,7 @@ def get_compilation_option(pwd_cfg, flag_name):
for section in ["COMMON"] + l_option_section:
try:
l.extend(config.get(section, flag_name).split())
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
pass
return " ".join(l)
@@ -43,5 +43,5 @@ if __name__ == '__main__':
qpackage_root = os.environ['QP_ROOT']
pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")
- print get_compilation_option(pwd_cfg, "FC")
- print get_compilation_option(pwd_cfg, "FCFLAGS")
+ print(get_compilation_option(pwd_cfg, "FC"))
+ print(get_compilation_option(pwd_cfg, "FCFLAGS"))
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 23a0ce53..446d60d0 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Welcome to the ei_handler.
@@ -72,7 +72,7 @@ import sys
import os
import os.path
-import ConfigParser
+import configparser
from collections import defaultdict
from collections import namedtuple
@@ -220,8 +220,8 @@ def get_dict_config_file(module_obj):
# L o a d _ C o n f i g #
# ~#~#~#~#~#~#~#~#~#~#~ #
- config_file = ConfigParser.ConfigParser()
- config_file.readfp(open(module_obj.path))
+ config_file = configparser.ConfigParser()
+ config_file.read_file(open(module_obj.path))
# ~#~#~#~#~#~#~#~#~ #
# F i l l _ d i c t #
@@ -229,7 +229,7 @@ def get_dict_config_file(module_obj):
def error(o, p, c):
"o option ; p provider_name ;c module_obj.path"
- print "You need a {0} for {1} in {2}".format(o, p, c)
+ print("You need a {0} for {1} in {2}".format(o, p, c))
for section in config_file.sections():
# pvd = provider
@@ -245,13 +245,13 @@ def get_dict_config_file(module_obj):
# Check if type is avalaible
try:
type_ = config_file.get(section, "type").strip()
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
error("type", pvd, module_obj.path)
sys.exit(1)
if type_ not in type_dict:
- print "{0} not avalaible. Choose in:".format(type_).strip()
- print ", ".join(sorted([i for i in type_dict]))
+ print("{0} not avalaible. Choose in:".format(type_).strip())
+ print(", ".join(sorted([i for i in type_dict])))
sys.exit(1)
else:
d[pvd]["type"] = type_dict[type_]
@@ -259,18 +259,18 @@ def get_dict_config_file(module_obj):
# Fill the dict with REQUIRED information
try:
d[pvd]["doc"] = config_file.get(section, "doc")
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
error("doc", pvd, module_obj.path)
sys.exit(1)
try:
interface = [i.lower().strip() for i in config_file.get(section, "interface").split(",")]
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
error("doc", pvd, module_obj.path)
sys.exit(1)
else:
if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
- print "Bad keyword for interface for {0}".format(pvd)
+ print("Bad keyword for interface for {0}".format(pvd))
sys.exit(1)
else:
d[pvd]["interface"] = interface
@@ -279,7 +279,7 @@ def get_dict_config_file(module_obj):
for option in l_info_optional:
try:
d[pvd][option] = config_file.get(section, option).lower()
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
if option in d_default:
d[pvd][option] = d_default[option]
@@ -287,7 +287,7 @@ def get_dict_config_file(module_obj):
try:
default_raw = config_file.get(section, "default")
- except ConfigParser.NoOptionError:
+ except configparser.NoOptionError:
if "ocaml" in d[pvd]["interface"]:
error("default", pvd, module_obj.path)
sys.exit(1)
@@ -322,7 +322,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
dict_code_provider = dict()
ez_p = EZFIO_Provider()
- for provider_name, dict_info in dict_ezfio_cfg.iteritems():
+ for provider_name, dict_info in dict_ezfio_cfg.items():
if "provider" in dict_info["interface"]:
ez_p.set_type(dict_info['type'].fortran)
ez_p.set_name(provider_name)
@@ -364,7 +364,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
"! from file {0}/EZFIO.cfg".format(path_head),
"\n"]
- l_output += [code for code in dict_code_provider.values()]
+ l_output += [code for code in list(dict_code_provider.values())]
output = "\n".join(l_output)
@@ -381,22 +381,22 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
def size_format_to_ezfio(size_raw):
"""
If size_raw == "=" is a formula -> do nothing; return
- Else convert the born of a multidimential array
+ Else convert the range of a multidimential array
(12,begin:end) into (12,begin+end+1) for example
- If the value are between parenthses -> do nothing; return
+ If the values are between parenthses -> do nothing; return
"""
size_raw = str(size_raw)
if size_raw.startswith('='):
size_convert = size_raw.replace('.', '_')
else:
- size_raw = provider_info["size"].translate(None, "()")
+ size_raw = provider_info["size"].translate(str.maketrans("","","()"))
size_raw = size_raw.replace('.', '_')
a_size_raw = []
for dim in size_raw.split(","):
try:
- (begin, end) = map(str.strip, dim.split(":"))
+ (begin, end) = list(map(str.strip, dim.split(":")))
except ValueError:
a_size_raw.append(dim)
else:
@@ -423,7 +423,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
lenmax_name = max([len(i) for i in dict_ezfio_cfg])
lenmax_type = max([len(i["type"].fortran)
- for i in dict_ezfio_cfg.values()])
+ for i in list(dict_ezfio_cfg.values())])
str_name_format = create_format_string(lenmax_name + 2)
str_type_format = create_format_string(lenmax_type + 2)
@@ -433,15 +433,15 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
# Checking is many ezfio_dir provided
- l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
+ l_ezfio_dir = [d['ezfio_dir'] for d in list(dict_ezfio_cfg.values())]
if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
- print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
+ print("You have many ezfio_dir. Not supported yet", file=sys.stderr)
raise TypeError
else:
result = [l_ezfio_dir[0]]
- for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
+ for provider_name, provider_info in sorted(dict_ezfio_cfg.items()):
# Get the value from dict
name_raw = provider_info["ezfio_name"].lower()
@@ -532,7 +532,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
l_type = []
l_doc = []
- for k, v in dict_ezfio_cfg.iteritems():
+ for k, v in dict_ezfio_cfg.items():
if "ocaml" in v['interface']:
l_ezfio_name.append(v['ezfio_name'])
l_type.append(v["type"])
@@ -580,7 +580,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
'(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
""]
- for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
+ for provider_name, d_val in sorted(dict_ezfio_cfg.items()):
if 'default' not in d_val:
continue
@@ -655,7 +655,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
l_module_lower = []
import re
- p = re.compile(ur'interface:.*ocaml')
+ p = re.compile(r'interface:.*ocaml')
for f in l_folder:
path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
@@ -782,7 +782,7 @@ if __name__ == "__main__":
#
if arguments["list_supported_types"]:
for i in sorted(get_type_dict()):
- print i
+ print(i)
sys.exit(0)
if arguments["ocaml_global"]:
diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py
index 3c905122..191470d8 100755
--- a/scripts/ezfio_interface/ezfio_generate_ocaml.py
+++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
This program generates all the
OCaml templates needed by qp_edit
@@ -17,12 +17,12 @@ class EZFIO_ocaml(object):
def __init__(self, **kwargs):
- for k, v in kwargs.iteritems():
+ for k, v in kwargs.items():
try:
- exec "self.{0} = {1}".format(k, v)
+ exec("self.{0} = {1}".format(k, v))
except NameError:
- exec "self.{0} = '{1}'".format(k, v)
+ exec("self.{0} = '{1}'".format(k, v))
@property
def Ocaml_type(self):
@@ -39,7 +39,7 @@ class EZFIO_ocaml(object):
def check_if_init(self, l_arg, name):
for i in l_arg:
try:
- exec "self.{0}".format(i)
+ exec("self.{0}".format(i))
except AttributeError:
msg = "You need to provide a '{0}' for creating {1}"
raise KeyError(msg.format(i, name))
diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py
index 46df7e5e..4b43a88a 100755
--- a/scripts/ezfio_interface/ezfio_generate_provider.py
+++ b/scripts/ezfio_interface/ezfio_generate_provider.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
__author__ = "Applencourt PEP8"
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
@@ -88,7 +88,7 @@ END_PROVIDER
def __init__(self):
self.values = "type doc name ezfio_dir ezfio_name write output".split()
for v in self.values:
- exec "self.{0} = None".format(v)
+ exec("self.{0} = None".format(v))
def __repr__(self):
self.set_write()
@@ -96,7 +96,7 @@ END_PROVIDER
for v in self.values:
if not v:
msg = "Error : %s is not set in EZFIO.cfg" % (v)
- print >>sys.stderr, msg
+ print(msg, file=sys.stderr)
sys.exit(1)
if "size" not in self.__dict__:
self.__dict__["size"] = ""
@@ -167,7 +167,7 @@ def test_module():
T.set_ezfio_dir("Hartree_Fock")
T.set_ezfio_name("thresh_SCF")
T.set_output("output_Hartree_Fock")
- print T
+ print(T)
if __name__ == '__main__':
test_module()
diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index ef22a539..dc7d340e 100644
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import os
@@ -155,7 +155,7 @@ class H_apply(object):
def __repr__(self):
buffer = self.template
- for key,value in self.data.items():
+ for key,value in list(self.data.items()):
buffer = buffer.replace('$'+key, value)
return buffer
diff --git a/scripts/hello.py b/scripts/hello.py
index c533a0f4..a575026e 100644
--- a/scripts/hello.py
+++ b/scripts/hello.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import random
@@ -131,8 +131,8 @@ _ __ `/___ __ \__ ___/__ __ \
""" ]
- print random.choice(hello)
- print "\n -- Quantum Package Shell --\n"
+ print(random.choice(hello))
+ print("\n -- Quantum Package Shell --\n")
diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py
index 160a1ce9..a6bb6d3f 100755
--- a/scripts/module/module_handler.py
+++ b/scripts/module/module_handler.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Module utilitary
@@ -25,7 +25,7 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
except ImportError:
- print "source .quantum_package.rc"
+ print("source .quantum_package.rc")
raise
@@ -50,6 +50,7 @@ def get_binaries(path_module):
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdout, stderr = process.communicate()
+ stdout = stdout.decode()
except OSError:
return []
else:
@@ -106,9 +107,9 @@ def get_l_module_descendant(d_child, l_module):
try:
l.extend(get_l_module_descendant(d_child, d_child[module]))
except KeyError:
- print >> sys.stderr, "Error: "
- print >> sys.stderr, "`{0}` is not a submodule".format(module)
- print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) "
+ print("Error: ", file=sys.stderr)
+ print("`{0}` is not a submodule".format(module), file=sys.stderr)
+ print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
sys.exit(1)
return list(set(l))
@@ -120,7 +121,7 @@ class ModuleHandler():
@property
def l_module(self):
- return self.dict_child.keys()
+ return list(self.dict_child.keys())
@property
def dict_parent(self):
@@ -132,7 +133,7 @@ class ModuleHandler():
d = {}
for module_name in d_child:
- d[module_name] = [i for i in d_child.keys()
+ d[module_name] = [i for i in list(d_child.keys())
if module_name in d_child[i]]
return d
@@ -151,8 +152,8 @@ class ModuleHandler():
d[module_name] = get_l_module_descendant(d_child,
d_child[module_name])
except KeyError:
- print "Check NEED for {0}".format(
- module_name)
+ print("Check NEED for {0}".format(
+ module_name))
sys.exit(1)
return d
@@ -185,7 +186,7 @@ class ModuleHandler():
for e in d_desc[module]:
d[e] = 1
- return d.keys()
+ return list(d.keys())
def l_reduce_tree(self, l_module):
"""For a list of module in input return only the root"""
@@ -218,8 +219,8 @@ if __name__ == '__main__':
for module in l_module:
if not is_module(module):
- print "{0} is not a valid module. Abort".format(module)
- print "No NEED in it"
+ print("{0} is not a valid module. Abort".format(module))
+ print("No NEED in it")
sys.exit(1)
m = ModuleHandler()
@@ -227,7 +228,7 @@ if __name__ == '__main__':
if arguments['print_descendant']:
for module in l_module:
- print " ".join(sorted(m.l_descendant_unique([module])))
+ print(" ".join(sorted(m.l_descendant_unique([module]))))
if arguments["clean"]:
diff --git a/scripts/perturbation.py b/scripts/perturbation.py
index cefb89b2..0fe6cfc8 100644
--- a/scripts/perturbation.py
+++ b/scripts/perturbation.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
import os
from qp_path import QP_SRC
@@ -7,7 +7,7 @@ Pert_dir = os.path.join(QP_SRC,"perturbation")
perturbations = []
-for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
+for filename in [x for x in os.listdir(Pert_dir) if x.endswith(".irp.f")]:
filename = os.path.join(Pert_dir,filename)
file = open(filename,'r')
@@ -22,6 +22,6 @@ for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
if __name__ == '__main__':
- print 'Perturbations:'
+ print('Perturbations:')
for k in perturbations:
- print '* ', k
+ print('* ', k)
diff --git a/scripts/utility/get_groups b/scripts/utility/get_groups
index 0d79cae2..418ea6ec 100755
--- a/scripts/utility/get_groups
+++ b/scripts/utility/get_groups
@@ -1,7 +1,7 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
-import urllib
+import urllib.request, urllib.parse, urllib.error
import sys
from bs4 import BeautifulSoup
@@ -35,11 +35,11 @@ def clean_up(text):
return False
else:
return y[0] in irred
- data = filter(f,data)[:len(irred)]
+ data = list(filter(f,data))[:len(irred)]
for line in data:
s = line.replace('*','').split()
l = irred[s[0]]
- data[l] = map(float,s[1:len(irred)+1])
+ data[l] = list(map(float,s[1:len(irred)+1]))
d = {}
e = {}
@@ -48,23 +48,23 @@ def clean_up(text):
for k in sop:
e[sop[k]] = k
n = len(irred)
- print "Group\t", group, "\nn\t", n
- print "\n \tIrred \tOperation"
+ print("Group\t", group, "\nn\t", n)
+ print("\n \tIrred \tOperation")
for i in range(n):
- print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10))
+ print("%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)))
- print "\nTable\n ",
+ print("\nTable\n ", end=' ')
for j in range(n):
- print "%8s "%(str(j+1).center(8)),
+ print("%8s "%(str(j+1).center(8)), end=' ')
for i in range(n):
- print "\n%4d "%(i+1),
+ print("\n%4d "%(i+1), end=' ')
for j in range(n):
- print "%8.5f "%(data[i][j]),
- print "\n"
+ print("%8.5f "%(data[i][j]), end=' ')
+ print("\n")
def main():
for group in sys.argv[1:]:
- f = urllib.urlopen(address%(group))
+ f = urllib.request.urlopen(address%(group))
html = f.read().split('\n',1)[1]
text = clean_up(html)
diff --git a/scripts/utility/qp_bitmasks.py b/scripts/utility/qp_bitmasks.py
index 5107576b..38aa48d7 100644
--- a/scripts/utility/qp_bitmasks.py
+++ b/scripts/utility/qp_bitmasks.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
BIT_KIND_SIZE=64
diff --git a/scripts/utility/qp_path.py b/scripts/utility/qp_path.py
index 5a5c8ca7..11756920 100644
--- a/scripts/utility/qp_path.py
+++ b/scripts/utility/qp_path.py
@@ -1,7 +1,7 @@
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
-from __future__ import print_function
+
import os
import sys
diff --git a/src/cis/h_apply.irp.f b/src/cis/h_apply.irp.f
index 95aa52e4..14389bed 100644
--- a/src/cis/h_apply.irp.f
+++ b/src/cis/h_apply.irp.f
@@ -1,14 +1,14 @@
! Generates subroutine H_apply_cis
! --------------------------------
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False)
-print H
+print(H)
H = H_apply("cis_sym",do_double_exc=False)
H.filter_only_connected_to_hf()
-print H
+print(H)
END_SHELL
diff --git a/src/cisd/h_apply.irp.f b/src/cisd/h_apply.irp.f
index b18f6373..fa647f8a 100644
--- a/src/cisd/h_apply.irp.f
+++ b/src/cisd/h_apply.irp.f
@@ -1,13 +1,13 @@
! Generates subroutine H_apply_cisd
! ----------------------------------
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
from generate_h_apply import H_apply
H = H_apply("cisd",do_double_exc=True)
-print H
+print(H)
H = H_apply("cisd_sym",do_double_exc=True)
H.filter_only_connected_to_hf()
-print H
+print(H)
END_SHELL
diff --git a/src/density_for_dft/EZFIO.cfg b/src/density_for_dft/EZFIO.cfg
index 86bbaeb1..42b8eab4 100644
--- a/src/density_for_dft/EZFIO.cfg
+++ b/src/density_for_dft/EZFIO.cfg
@@ -1,25 +1,23 @@
[density_for_dft]
type: character*(32)
-doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
+doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
interface: ezfio, provider, ocaml
-default: WFT
+default: WFT
[damping_for_rs_dft]
type: double precision
-doc: damping factor for the density used in RSFT.
+doc: damping factor for the density used in RSFT.
interface: ezfio,provider,ocaml
default: 0.5
[no_core_density]
type: character*(32)
-doc: Type of density
-doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
+doc: Type of density. If [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
interface: ezfio, provider, ocaml
default: full_density
[normalize_dm]
type: logical
-doc: Type of density
-doc: if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
+doc: Type of density. If .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
interface: ezfio, provider, ocaml
default: True
diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg
index 40897159..ef00080b 100644
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@@ -76,7 +76,6 @@ type: integer
interface: ezfio
doc: Number of determinants to print in qp_edit
type: integer
-interface: ezfio
[psi_coef]
interface: ezfio
diff --git a/src/dft_one_e/e_xc_general.irp.f b/src/dft_one_e/e_xc_general.irp.f
index fc9f9fd2..6c9e7bd3 100644
--- a/src/dft_one_e/e_xc_general.irp.f
+++ b/src/dft_one_e/e_xc_general.irp.f
@@ -3,8 +3,8 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
BEGIN_DOC
! correlation energies general providers.
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -13,32 +13,32 @@ os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(exchange_functional) == '%s') then
- energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f)
+ energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f))
prefix = "else "
-print """
+print("""
else
print *, 'exchange functional required does not exist ...'
print *, 'exchange_functional ',exchange_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
-
+
+
END_PROVIDER
-
-
-
-
+
+
+
+
BEGIN_PROVIDER [double precision, energy_c, (N_states)]
implicit none
BEGIN_DOC
! correlation and exchange energies general providers.
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -47,19 +47,19 @@ os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(correlation_functional) == '%s') then
- energy_c = energy_c_%s"""%(prefix, f, f)
+ energy_c = energy_c_%s"""%(prefix, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'Correlation functional required does not exist ...'
print*,'correlation_functional ',correlation_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
+
END_PROVIDER
diff --git a/src/dft_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f
index 2f45a464..df292422 100644
--- a/src/dft_one_e/pot_general.irp.f
+++ b/src/dft_one_e/pot_general.irp.f
@@ -4,8 +4,8 @@
BEGIN_DOC
! general providers for the alpha/beta exchange potentials on the AO basis
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -15,33 +15,33 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(exchange_functional) == '%s') then
potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
- potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f)
+ potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
-
+
+
END_PROVIDER
-
-
-
+
+
+
BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta correlation potentials on the AO basis
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -51,27 +51,27 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(correlation_functional) == '%s') then
potential_c_alpha_ao = potential_c_alpha_ao_%s
- potential_c_beta_ao = potential_c_beta_ao_%s"""%(prefix, f, f, f)
+ potential_c_beta_ao = potential_c_beta_ao_%s"""%(prefix, f, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'Correlation functional required does not exist ...'
print*,'correlation_functional ',correlation_functional
- stop"""
-print "endif"
+ stop""" )
+print("endif")
END_SHELL
-
+
END_PROVIDER
-
-
-
-
-
+
+
+
+
+
BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_mo ,(mo_num,mo_num,N_states)]
implicit none
@@ -86,7 +86,7 @@ print "endif"
potential_x_alpha_mo(1,1,istate), &
size(potential_x_alpha_mo,1) &
)
-
+
call ao_to_mo( &
potential_x_beta_ao(1,1,istate), &
size(potential_x_beta_ao,1), &
@@ -94,9 +94,9 @@ print "endif"
size(potential_x_beta_mo,1) &
)
enddo
-
+
END_PROVIDER
-
+
BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_mo, (mo_num,mo_num,N_states)]
implicit none
@@ -111,7 +111,7 @@ print "endif"
potential_c_alpha_mo(1,1,istate), &
size(potential_c_alpha_mo,1) &
)
-
+
call ao_to_mo( &
potential_c_beta_ao(1,1,istate), &
size(potential_c_beta_ao,1), &
@@ -119,7 +119,7 @@ print "endif"
size(potential_c_beta_mo,1) &
)
enddo
-
+
END_PROVIDER
@@ -147,9 +147,9 @@ print "endif"
enddo
Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
enddo
-
+
END_PROVIDER
-
+
BEGIN_PROVIDER [double precision, Trace_v_xc_new, (N_states)]
implicit none
integer :: i,j,istate
@@ -166,14 +166,14 @@ print "endif"
enddo
enddo
enddo
-
+
END_PROVIDER
-
+
BEGIN_PROVIDER [double precision, potential_xc_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_mo,(mo_num,mo_num,N_states)]
implicit none
integer :: istate
-
+
do istate = 1, N_states
call ao_to_mo( &
potential_xc_alpha_ao(1,1,istate), &
@@ -181,7 +181,7 @@ print "endif"
potential_xc_alpha_mo(1,1,istate), &
size(potential_xc_alpha_mo,1) &
)
-
+
call ao_to_mo( &
potential_xc_beta_ao(1,1,istate), &
size(potential_xc_beta_ao,1), &
@@ -189,18 +189,18 @@ print "endif"
size(potential_xc_beta_mo,1) &
)
enddo
-
+
END_PROVIDER
-
-
+
+
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta exchange/correlation potentials on the AO basis
END_DOC
-
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
import os
import glob
from qp_path import QP_SRC
@@ -210,19 +210,19 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
- print """
+ print("""
%sif (trim(exchange_functional) == '%s') then
potential_xc_alpha_ao = potential_xc_alpha_ao_%s
- potential_xc_beta_ao = potential_xc_beta_ao_%s"""%(prefix, f, f, f)
+ potential_xc_beta_ao = potential_xc_beta_ao_%s"""%(prefix, f, f, f) )
prefix = "else "
-print """
+print("""
else
print*, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional
- stop"""
-print "endif"
+ stop""")
+print("endif")
END_SHELL
-
+
END_PROVIDER
diff --git a/src/perturbation/perturbation.irp.f b/src/perturbation/perturbation.irp.f
index 040f3026..cde52027 100644
--- a/src/perturbation/perturbation.irp.f
+++ b/src/perturbation/perturbation.irp.f
@@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
from perturbation import perturbations
import os
@@ -8,6 +8,6 @@ template = file.read()
file.close()
for p in perturbations:
- print template.replace("$PERT",p)
+ print(template.replace("$PERT",p))
END_SHELL
diff --git a/src/perturbation/perturbation.template.f b/src/perturbation/perturbation.template.f
index 0a7ca181..558b92a9 100644
--- a/src/perturbation/perturbation.template.f
+++ b/src/perturbation/perturbation.template.f
@@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
import perturbation
END_SHELL