mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-05 07:35:59 +02:00
8b22e38c9c
* 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
310 lines
9.8 KiB
Python
Executable File
310 lines
9.8 KiB
Python
Executable File
#!/usr/bin/env python2
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# -*- coding: utf-8 -*-
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"""
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Usage:
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qp_plugins list [-iuq]
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qp_plugins download <url>
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qp_plugins install <name>...
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qp_plugins uninstall <name>
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qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
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Options:
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list List
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-i --installed only the installed plugins
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-u --uninstalled only the uninstalled plugins
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-q --repositories the external repositories
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download <url> Download an external repository.
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The URL points to a tar.gz file or a git repository:
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http://example.com/site/example.tar.gz
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git@gitlab.com:user/example_repository
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install Install a plugin
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uninstall Uninstall a plugin
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create
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-n --name=<name> Create a new plugin named <name>
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-r --repository=<repo> Name of the repository in which to create the plugin
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"""
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import sys
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import os
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import subprocess
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try:
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from docopt import docopt
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from module_handler import ModuleHandler, get_dict_child
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from module_handler import get_l_module_descendant
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from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
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except ImportError:
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print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
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print "(`source ${QP_ROOT}/quantum_package.rc`)"
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print sys.exit(1)
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def save_new_module(path, l_child):
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"""Creates a new module"""
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# N E E D E D _ C H I L D R E N _ M O D U L E S #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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try:
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os.makedirs(path)
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except OSError:
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print "The module ({0}) already exists...".format(path)
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sys.exit(1)
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with open(os.path.join(path, "NEED"), "w") as f:
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f.write(" ".join(l_child))
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f.write("\n")
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# ~#~#~#~#~#~#~ #
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# R E A D _ M E #
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# ~#~#~#~#~#~#~ #
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module_name = os.path.basename(path)
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header = "{0}\n{1}\n{0}\n".format("=" * len(module_name), module_name)
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with open(os.path.join(path, "README.rst"), "w") as f:
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f.write(header + "\n")
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with open(os.path.join(path, ".gitignore"), "w") as f:
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with open(os.path.join(QP_DATA, "module_gitignore"), "r") as g:
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data = g.read()
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f.write(data)
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with open(os.path.join(path, "%s.irp.f"%(module_name)), "w") as f:
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f.write("program {0}".format(module_name))
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f.write("""
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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print *, 'Hello world'
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end
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""")
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def main(arguments):
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"""Main function"""
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arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
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if arguments["list"]:
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if arguments["--repositories"]:
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l_result = [f for f in os.listdir(QP_PLUGINS) \
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if f not in [".gitignore", "local"] ]
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for repo in sorted(l_result):
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print repo
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else:
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# Search in QP_PLUGINS all directories with a NEED file
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l_tmp = [dirname for (dirname, _, filenames) in \
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os.walk(QP_PLUGINS, followlinks=False) \
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for f in filenames if f == 'NEED' and \
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"IRPF90_temp" not in dirname]
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# Find directories which contain modules
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l_tmp = [os.path.split(f) for f in l_tmp]
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d_tmp = {}
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repo_of_plugin = {}
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for (x, y) in l_tmp:
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d_tmp[x] = y
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repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
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l_repository = d_tmp.keys()
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if l_repository == []:
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l_result = []
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else:
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m_instance = ModuleHandler(l_repository)
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l_plugins = [module for module in m_instance.l_module]
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l_result = l_plugins
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if arguments["--installed"] or arguments["--uninstalled"]:
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# Search in src all symbolic links that are modules
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l_installed = [f for f in os.listdir(QP_SRC) \
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if (os.path.islink(os.path.join(QP_SRC, f)) \
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and f != ".gitignore")]
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if arguments["--installed"]:
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l_result = [f for f in l_plugins if f in l_installed]
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elif arguments["--uninstalled"]:
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l_result = [f for f in l_plugins if f not in l_installed]
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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"]:
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m_instance = ModuleHandler([QP_SRC])
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l_children = arguments["<needed_modules>"]
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name = arguments["--name"]
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if arguments["--repository"]:
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repository = arguments["--repository"]
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else:
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repository = "local"
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path = os.path.join(QP_PLUGINS, repository, name)
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print "Created plugin:"
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print path, '\n'
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for children in l_children:
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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:"
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print l_children, '\n'
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print "This corresponds to using the following modules:"
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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",
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save_new_module(path, l_child_reduce)
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print " [ OK ]"
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print ""
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arguments["create"] = False
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arguments["install"] = True
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main(arguments)
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elif arguments["download"]:
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url = arguments["<url>"]
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is_repo = not(url.endswith(".tar.gz") or \
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url.endswith(".tgz") or \
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url.endswith(".zip"))
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os.chdir(QP_PLUGINS)
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if is_repo:
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subprocess.check_call(["git", "clone", url])
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else:
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filename = url.split('/')[-1]
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import requests, shutil
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try:
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r = requests.get(url, verify=True, stream=True)
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except:
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r = requests.get(url, verify=False, stream=True)
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r.raw.decode_content = True
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with open(filename, 'wb') as f:
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shutil.copyfileobj(r.raw, f)
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if filename.endswith(".tar.gz") or \
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filename.endswith(".tgz") or \
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filename.endswith(".tar.bz2") or \
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filename.endswith(".tar"):
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subprocess.check_call(["tar", "xf", filename])
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os.remove(filename)
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elif arguments["install"]:
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d_local = get_dict_child([QP_SRC])
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l_tmp = [dirname for (dirname, _, filenames) in \
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os.walk(QP_PLUGINS, followlinks=False) \
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for f in filenames if f == 'NEED']
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d_repo_of_plugin = {}
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d_repo = {}
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for (x, y) in [os.path.split(f) for f in l_tmp]:
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d_repo_of_plugin[y] = x
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d_repo[x] = None
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l_repository = d_repo.keys()
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d_plugin = get_dict_child(l_repository)
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d_child = d_local.copy()
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d_child.update(d_plugin)
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normalize_case = {}
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for name in d_local.keys() + d_plugin.keys():
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normalize_case[name.lower()] = name
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l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
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for name in l_name:
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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)
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l_module_to_cp = [module for module in l_module_descendant if module not in d_local]
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if l_module_to_cp:
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print "Required dependencies:"
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print l_module_to_cp
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print "Installation...",
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for module_to_cp in l_module_to_cp:
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src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
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des = os.path.join(QP_SRC, module_to_cp)
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try:
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os.symlink(src, des)
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install = os.path.join(src, "install")
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if os.path.isfile(install):
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wd = os.getcwd()
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os.chdir(src)
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subprocess.check_call([install])
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os.chdir(wd)
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except OSError:
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print "The src directory is broken. Please remove %s" % des
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raise
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subprocess.check_call(["qp_create_ninja", "update"])
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print "[ OK ]"
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elif arguments["uninstall"]:
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m_instance = ModuleHandler([QP_SRC])
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d_descendant = m_instance.dict_descendant
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d_local = get_dict_child([QP_SRC])
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l_name = arguments["<name>"]
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l_failed = [name for name in l_name if name not in d_local]
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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)
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l_name_to_remove = l_name + \
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[module for module in m_instance.l_module \
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for name in l_name if name in d_descendant[module]]
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print "Removing plugins:"
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print l_name_to_remove
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for module in set(l_name_to_remove):
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subprocess.check_call(["module_handler.py", "clean", module])
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for module in set(l_name_to_remove):
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uninstall = os.path.join(QP_SRC, module, "uninstall")
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if os.path.isfile(uninstall):
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subprocess.check_call([uninstall])
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try:
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os.unlink(os.path.join(QP_SRC, module))
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except OSError:
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print "%s is a core module which can't be removed" % module
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if __name__ == '__main__':
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ARG = docopt(__doc__)
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main(ARG)
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