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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-08 00:47:20 +02:00
qp2/bin/qp_plugins
Anthony Scemama 8b22e38c9c
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
2019-03-07 16:29:06 +01:00

310 lines
9.8 KiB
Python
Executable File

#!/usr/bin/env python2
# -*- coding: utf-8 -*-
"""
Usage:
qp_plugins list [-iuq]
qp_plugins download <url>
qp_plugins install <name>...
qp_plugins uninstall <name>
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
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:
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):
"""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:
print "The module ({0}) already exists...".format(path)
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'
end
""")
def main(arguments):
"""Main function"""
arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
if arguments["list"]:
if arguments["--repositories"]:
l_result = [f for f in os.listdir(QP_PLUGINS) \
if f not in [".gitignore", "local"] ]
for repo in sorted(l_result):
print repo
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+'/','')
l_repository = d_tmp.keys()
if l_repository == []:
l_result = []
else:
m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module]
l_result = l_plugins
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):
print "%-30s %-30s"%(module, repo_of_plugin[module])
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)
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)
sys.exit(1)
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 "Which is reduced to:"
l_child_reduce = m_instance.l_reduce_tree(l_children)
print l_child_reduce, '\n'
print "Installation",
save_new_module(path, l_child_reduce)
print " [ OK ]"
print ""
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:
subprocess.check_call(["git", "clone", url])
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
l_repository = d_repo.keys()
d_plugin = get_dict_child(l_repository)
d_child = d_local.copy()
d_child.update(d_plugin)
normalize_case = {}
for name in d_local.keys() + d_plugin.keys():
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:
print "{0} Is already installed".format(name)
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:
print "Required dependencies:"
print l_module_to_cp
print "Installation...",
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:
print "The src directory is broken. Please remove %s" % des
raise
subprocess.check_call(["qp_create_ninja", "update"])
print "[ OK ]"
elif arguments["uninstall"]:
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:
print "Plugins not installed:"
for name in sorted(l_failed):
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
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:
print "%s is a core module which can't be removed" % module
if __name__ == '__main__':
ARG = docopt(__doc__)
main(ARG)