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QuantumPackage/bin/qp_plugins

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#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
"""
Usage:
qp_plugins list [-iuq]
qp_plugins download <url> [-n <name>]
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qp_plugins install <name>...
qp_plugins uninstall <name>
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qp_plugins remove <name>
qp_plugins update [-r <repo>]
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qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
Options:
list List
-i --installed only the installed plugins
-u --uninstalled only the uninstalled plugins
-q --repositories the external repositories
download <url> Download an external repository.
The URL points to a tar.gz file or a git repository:
http://example.com/site/example.tar.gz
git@gitlab.com:user/example_repository
install Install a plugin
uninstall Uninstall a plugin
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remove Uninstall a plugin
update Update the repository
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create
-n --name=<name> Create a new plugin named <name>
-r --repository=<repo> Name of the repository in which to create the plugin
"""
import sys
import os
import subprocess
try:
from docopt import docopt
from module_handler import ModuleHandler, get_dict_child
from module_handler import get_l_module_descendant
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
except ImportError:
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print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
print("(`source ${QP_ROOT}/quantum_package.rc`)")
print(sys.exit(1))
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def save_new_module(path, l_child):
"""Creates a new module"""
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# N E E D E D _ C H I L D R E N _ M O D U L E S #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
try:
os.makedirs(path)
except OSError:
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print("The module ({0}) already exists...".format(path))
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sys.exit(1)
with open(os.path.join(path, "NEED"), "w") as f:
f.write(" ".join(l_child))
f.write("\n")
# ~#~#~#~#~#~#~ #
# R E A D _ M E #
# ~#~#~#~#~#~#~ #
module_name = os.path.basename(path)
header = "{0}\n{1}\n{0}\n".format("=" * len(module_name), module_name)
with open(os.path.join(path, "README.rst"), "w") as f:
f.write(header + "\n")
with open(os.path.join(path, ".gitignore"), "w") as f:
with open(os.path.join(QP_DATA, "module_gitignore"), "r") as g:
data = g.read()
f.write(data)
with open(os.path.join(path, "%s.irp.f"%(module_name)), "w") as f:
f.write("program {0}".format(module_name))
f.write("""
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
print *, 'Hello world'
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end
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""")
def get_repositories():
l_result = [f for f in os.listdir(QP_PLUGINS) \
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if f not in [".gitignore", "local", "README.rst"] ]
return sorted(l_result)
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def main(arguments):
"""Main function"""
arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
if arguments["list"]:
if arguments["--repositories"]:
for repo in get_repositories():
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print(repo)
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else:
# Search in QP_PLUGINS all directories with a NEED file
l_tmp = [dirname for (dirname, _, filenames) in \
os.walk(QP_PLUGINS, followlinks=False) \
for f in filenames if f == 'NEED' and \
"IRPF90_temp" not in dirname]
# Find directories which contain modules
l_tmp = [os.path.split(f) for f in l_tmp]
d_tmp = {}
repo_of_plugin = {}
for (x, y) in l_tmp:
d_tmp[x] = y
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
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l_repository = list(d_tmp.keys())
Develop (#15) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
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if l_repository == []:
l_result = []
l_plugins = []
Develop (#15) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
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else:
m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module]
l_result = l_plugins
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if arguments["--installed"] or arguments["--uninstalled"]:
# Search in src all symbolic links that are modules
l_installed = [f for f in os.listdir(QP_SRC) \
if (os.path.islink(os.path.join(QP_SRC, f)) \
and f != ".gitignore")]
if arguments["--installed"]:
l_result = [f for f in l_plugins if f in l_installed]
elif arguments["--uninstalled"]:
l_result = [f for f in l_plugins if f not in l_installed]
for module in sorted(l_result):
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print("%-30s %-30s"%(module, repo_of_plugin[module]))
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if arguments["create"]:
m_instance = ModuleHandler([QP_SRC])
l_children = arguments["<needed_modules>"]
name = arguments["--name"]
if arguments["--repository"]:
repository = arguments["--repository"]
else:
repository = "local"
path = os.path.join(QP_PLUGINS, repository, name)
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print("Created plugin:")
print(path, '\n')
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for children in l_children:
if children not in m_instance.dict_descendant:
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print("Error: {0} is not a valid module.".format(children))
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sys.exit(1)
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print("Needed modules:")
print(l_children, '\n')
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print("This corresponds to using the following modules:")
print(l_children + m_instance.l_descendant_unique(l_children), '\n')
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print("Which is reduced to:")
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l_child_reduce = m_instance.l_reduce_tree(l_children)
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print(l_child_reduce, '\n')
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print("Installation", end=' ')
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save_new_module(path, l_child_reduce)
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print(" [ OK ]")
print("")
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arguments["create"] = False
arguments["install"] = True
main(arguments)
elif arguments["download"]:
url = arguments["<url>"]
is_repo = not(url.endswith(".tar.gz") or \
url.endswith(".tgz") or \
url.endswith(".zip"))
os.chdir(QP_PLUGINS)
if is_repo:
git_cmd=["git", "clone", url]
if arguments["--name"]:
git_cmd.append(arguments["--name"])
subprocess.check_call(git_cmd)
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else:
filename = url.split('/')[-1]
import requests, shutil
try:
r = requests.get(url, verify=True, stream=True)
except:
r = requests.get(url, verify=False, stream=True)
r.raw.decode_content = True
with open(filename, 'wb') as f:
shutil.copyfileobj(r.raw, f)
if filename.endswith(".tar.gz") or \
filename.endswith(".tgz") or \
filename.endswith(".tar.bz2") or \
filename.endswith(".tar"):
subprocess.check_call(["tar", "xf", filename])
os.remove(filename)
elif arguments["install"]:
d_local = get_dict_child([QP_SRC])
l_tmp = [dirname for (dirname, _, filenames) in \
os.walk(QP_PLUGINS, followlinks=False) \
for f in filenames if f == 'NEED']
d_repo_of_plugin = {}
d_repo = {}
for (x, y) in [os.path.split(f) for f in l_tmp]:
d_repo_of_plugin[y] = x
d_repo[x] = None
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l_repository = list(d_repo.keys())
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d_plugin = get_dict_child(l_repository)
d_child = d_local.copy()
d_child.update(d_plugin)
normalize_case = {}
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for name in list(d_local.keys()) + list(d_plugin.keys()):
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normalize_case[name.lower()] = name
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
for name in l_name:
if name in d_local:
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print("{0} Is already installed".format(name))
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l_module_descendant = get_l_module_descendant(d_child, l_name)
l_module_to_cp = [module for module in l_module_descendant if module not in d_local]
if l_module_to_cp:
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print("Required dependencies:")
print(l_module_to_cp)
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print("Installation...", end=' ')
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for module_to_cp in l_module_to_cp:
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
des = os.path.join(QP_SRC, module_to_cp)
try:
os.symlink(src, des)
install = os.path.join(src, "install")
if os.path.isfile(install):
wd = os.getcwd()
os.chdir(src)
subprocess.check_call([install])
os.chdir(wd)
except OSError:
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print("The src directory is broken. Please remove %s" % des)
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raise
subprocess.check_call(["qp_create_ninja", "update"])
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print("[ OK ]")
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elif arguments["uninstall"] or arguments["remove"]:
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m_instance = ModuleHandler([QP_SRC])
d_descendant = m_instance.dict_descendant
d_local = get_dict_child([QP_SRC])
l_name = arguments["<name>"]
l_failed = [name for name in l_name if name not in d_local]
if l_failed:
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print("Plugins not installed:")
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for name in sorted(l_failed):
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print("%s" % name)
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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]]
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print("Removing plugins:")
print(l_name_to_remove)
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for module in set(l_name_to_remove):
subprocess.check_call(["module_handler.py", "clean", module])
for module in set(l_name_to_remove):
uninstall = os.path.join(QP_SRC, module, "uninstall")
if os.path.isfile(uninstall):
subprocess.check_call([uninstall])
try:
os.unlink(os.path.join(QP_SRC, module))
except OSError:
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print("%s is a core module which can't be removed" % module)
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elif arguments["update"]:
if arguments["--repository"]:
l_repositories = [ arguments["--repository"] ]
else:
l_repositories = get_repositories()
for repo in l_repositories:
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print("Updating ", repo)
os.chdir(os.path.join(QP_PLUGINS,repo))
git_cmd=["git", "pull"]
subprocess.check_call(git_cmd)
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if __name__ == '__main__':
ARG = docopt(__doc__)
main(ARG)