mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-01 02:45:29 +02:00
Fix merge issue
This commit is contained in:
Thomas Applencourt
commit
af52b1c4c3
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@ -35,7 +35,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
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executables: $(QPACKAGE_ROOT)/data/executables
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$(QPACKAGE_ROOT)/data/executables:
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$(QPACKAGE_ROOT)/scripts/create_executables_list.sh
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$(QPACKAGE_ROOT)/scripts/create/create_executables_list.sh
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external_libs:
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opam install cryptokit core
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@ -30,7 +30,7 @@ Build failed for module $MODULE
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"
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fi
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fi
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${QPACKAGE_ROOT}/scripts/create_gitignore.sh
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${QPACKAGE_ROOT}/scripts/create/create_gitignore.sh
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cd ${OLDPWD}
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done
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${QPACKAGE_ROOT}/scripts/create_executables_list.sh
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${QPACKAGE_ROOT}/scripts/create/create_executables_list.sh
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@ -25,7 +25,7 @@ fi
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if [[ $1 == "-" ]]
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then
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COMMAND_LINE=$(cat NEEDED_MODULES)
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COMMAND_LINE=$(only_children_to_all_genealogy.py NEEDED_MODULES)
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else
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COMMAND_LINE=$(unique_list $@)
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fi
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@ -44,7 +44,7 @@ DEPS_LONG=""
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for i in $COMMAND_LINE
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do
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DEPS_LONG+=" $i "
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DEPS_LONG+=$(cat "${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES")
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DEPS_LONG+=$(only_children_to_all_genealogy.py "${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES")
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done
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DEPS=$(unique_list $DEPS_LONG)
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@ -13,7 +13,7 @@ source ${QPACKAGE_ROOT}/scripts/qp_include.sh
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function do_clean()
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{
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rm -rf -- \
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IRPF90_temp IRPF90_man Makefile.depend $(cat NEEDED_MODULES) include \
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IRPF90_temp IRPF90_man Makefile.depend $(only_children_to_all_genealogy.py) include \
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ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod
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}
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@ -117,7 +117,7 @@ debug "Module directory is created."
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# Create the Makefile
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"${QPACKAGE_ROOT}/scripts/create_Makefile.sh" || fail "Unable to create Makefile"
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"${QPACKAGE_ROOT}/scripts/create/create_Makefile.sh" || fail "Unable to create Makefile"
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if [[ ! -f Makefile ]]
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then
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fail "Makefile was not created"
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@ -125,7 +125,7 @@ fi
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debug "Makefile created"
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# Create the NEEDED_MODULES file
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"${QPACKAGE_ROOT}/scripts/create_Needed_modules.sh" ${NEEDED_MODULES} || fail "Unable to create the NEEDED_MODULES file"
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"${QPACKAGE_ROOT}/scripts/create/create_Needed_modules.sh" ${NEEDED_MODULES} || fail "Unable to create the NEEDED_MODULES file"
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if [[ ! -f NEEDED_MODULES ]]
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then
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fail "NEEDED_MODULES was not created"
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@ -135,7 +135,7 @@ debug "NEEDED_MODULES created"
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# Create rst templates
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"${QPACKAGE_ROOT}/scripts/create_rst_templates.sh" || fail "Unable to create rst templates"
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"${QPACKAGE_ROOT}/scripts/create/create_rst_templates.sh" || fail "Unable to create rst templates"
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# Update module list in main NEEDED_MODULES
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@ -1,590 +0,0 @@
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"""Pythonic command-line interface parser that will make you smile.
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* http://docopt.org
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* Repository and issue-tracker: https://github.com/docopt/docopt
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* Licensed under terms of MIT license (see LICENSE-MIT)
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* Copyright (c) 2013 Vladimir Keleshev, vladimir@keleshev.com
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"""
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import sys
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import re
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__all__ = ['docopt']
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__version__ = '0.6.1'
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class DocoptLanguageError(Exception):
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"""Error in construction of usage-message by developer."""
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class DocoptExit(SystemExit):
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"""Exit in case user invoked program with incorrect arguments."""
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usage = ''
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def __init__(self, message=''):
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SystemExit.__init__(self, (message + '\n' + self.usage).strip())
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class Pattern(object):
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def __eq__(self, other):
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return repr(self) == repr(other)
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def __hash__(self):
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return hash(repr(self))
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def fix(self):
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self.fix_identities()
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self.fix_repeating_arguments()
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return self
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def fix_identities(self, uniq=None):
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"""Make pattern-tree tips point to same object if they are equal."""
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if not hasattr(self, 'children'):
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return self
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uniq = list(set(self.flat())) if uniq is None else uniq
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for i, child in enumerate(self.children):
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if not hasattr(child, 'children'):
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assert child in uniq
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self.children[i] = uniq[uniq.index(child)]
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else:
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child.fix_identities(uniq)
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def fix_repeating_arguments(self):
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"""Fix elements that should accumulate/increment values."""
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either = [list(child.children) for child in transform(self).children]
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for case in either:
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for e in [child for child in case if case.count(child) > 1]:
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if isinstance(
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e,
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Argument) or isinstance(
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e,
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Option) and e.argcount:
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if e.value is None:
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e.value = []
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elif not isinstance(e.value, list):
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e.value = e.value.split()
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if isinstance(
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e,
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Command) or isinstance(
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e,
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Option) and e.argcount == 0:
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e.value = 0
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return self
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def transform(pattern):
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"""Expand pattern into an (almost) equivalent one, but with single Either.
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Example: ((-a | -b) (-c | -d)) => (-a -c | -a -d | -b -c | -b -d)
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Quirks: [-a] => (-a), (-a...) => (-a -a)
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"""
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result = []
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groups = [[pattern]]
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while groups:
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children = groups.pop(0)
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parents = [Required, Optional, OptionsShortcut, Either, OneOrMore]
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if any(t in map(type, children) for t in parents):
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child = [c for c in children if type(c) in parents][0]
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children.remove(child)
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if isinstance(child, Either):
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for c in child.children:
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groups.append([c] + children)
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elif isinstance(child, OneOrMore):
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groups.append(child.children * 2 + children)
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else:
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groups.append(child.children + children)
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else:
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result.append(children)
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return Either(*[Required(*e) for e in result])
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class LeafPattern(Pattern):
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"""Leaf/terminal node of a pattern tree."""
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def __init__(self, name, value=None):
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self.name, self.value = name, value
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def __repr__(self):
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return '%s(%r, %r)' % (self.__class__.__name__, self.name, self.value)
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def flat(self, *types):
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return [self] if not types or type(self) in types else []
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def match(self, left, collected=None):
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collected = [] if collected is None else collected
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pos, match = self.single_match(left)
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if match is None:
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return False, left, collected
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left_ = left[:pos] + left[pos + 1:]
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same_name = [a for a in collected if a.name == self.name]
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if type(self.value) in (int, list):
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if isinstance(self.value, int):
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increment = 1
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else:
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increment = ([match.value] if isinstance(match.value, str)
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else match.value)
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if not same_name:
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match.value = increment
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return True, left_, collected + [match]
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same_name[0].value += increment
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return True, left_, collected
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return True, left_, collected + [match]
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class BranchPattern(Pattern):
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"""Branch/inner node of a pattern tree."""
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def __init__(self, *children):
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self.children = list(children)
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def __repr__(self):
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return '%s(%s)' % (self.__class__.__name__,
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', '.join(repr(a) for a in self.children))
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def flat(self, *types):
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if type(self) in types:
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return [self]
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return sum([child.flat(*types) for child in self.children], [])
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class Argument(LeafPattern):
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def single_match(self, left):
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for n, pattern in enumerate(left):
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if isinstance(pattern, Argument):
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return n, Argument(self.name, pattern.value)
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return None, None
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@classmethod
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def parse(class_, source):
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name = re.findall('(<\S*?>)', source)[0]
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value = re.findall('\[default: (.*)\]', source, flags=re.I)
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return class_(name, value[0] if value else None)
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class Command(Argument):
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def __init__(self, name, value=False):
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self.name, self.value = name, value
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def single_match(self, left):
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for n, pattern in enumerate(left):
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if isinstance(pattern, Argument):
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if pattern.value == self.name:
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return n, Command(self.name, True)
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else:
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break
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return None, None
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class Option(LeafPattern):
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def __init__(self, short=None, long=None, argcount=0, value=False):
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assert argcount in (0, 1)
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self.short, self.long, self.argcount = short, long, argcount
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self.value = None if value is False and argcount else value
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@classmethod
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def parse(class_, option_description):
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short, long, argcount, value = None, None, 0, False
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options, _, description = option_description.strip().partition(' ')
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options = options.replace(',', ' ').replace('=', ' ')
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for s in options.split():
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if s.startswith('--'):
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long = s
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elif s.startswith('-'):
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short = s
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else:
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argcount = 1
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if argcount:
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matched = re.findall('\[default: (.*)\]', description, flags=re.I)
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value = matched[0] if matched else None
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return class_(short, long, argcount, value)
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def single_match(self, left):
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for n, pattern in enumerate(left):
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if self.name == pattern.name:
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return n, pattern
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return None, None
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@property
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def name(self):
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return self.long or self.short
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def __repr__(self):
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return 'Option(%r, %r, %r, %r)' % (self.short, self.long,
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self.argcount, self.value)
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class Required(BranchPattern):
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def match(self, left, collected=None):
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collected = [] if collected is None else collected
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l = left
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c = collected
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for pattern in self.children:
|
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matched, l, c = pattern.match(l, c)
|
||||
if not matched:
|
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return False, left, collected
|
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return True, l, c
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|
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|
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class Optional(BranchPattern):
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def match(self, left, collected=None):
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collected = [] if collected is None else collected
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for pattern in self.children:
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m, left, collected = pattern.match(left, collected)
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return True, left, collected
|
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|
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|
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class OptionsShortcut(Optional):
|
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|
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"""Marker/placeholder for [options] shortcut."""
|
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|
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class OneOrMore(BranchPattern):
|
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|
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def match(self, left, collected=None):
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assert len(self.children) == 1
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collected = [] if collected is None else collected
|
||||
l = left
|
||||
c = collected
|
||||
l_ = None
|
||||
matched = True
|
||||
times = 0
|
||||
while matched:
|
||||
# could it be that something didn't match but changed l or c?
|
||||
matched, l, c = self.children[0].match(l, c)
|
||||
times += 1 if matched else 0
|
||||
if l_ == l:
|
||||
break
|
||||
l_ = l
|
||||
if times >= 1:
|
||||
return True, l, c
|
||||
return False, left, collected
|
||||
|
||||
|
||||
class Either(BranchPattern):
|
||||
|
||||
def match(self, left, collected=None):
|
||||
collected = [] if collected is None else collected
|
||||
outcomes = []
|
||||
for pattern in self.children:
|
||||
matched, _, _ = outcome = pattern.match(left, collected)
|
||||
if matched:
|
||||
outcomes.append(outcome)
|
||||
if outcomes:
|
||||
return min(outcomes, key=lambda outcome: len(outcome[1]))
|
||||
return False, left, collected
|
||||
|
||||
|
||||
class Tokens(list):
|
||||
|
||||
def __init__(self, source, error=DocoptExit):
|
||||
self += source.split() if hasattr(source, 'split') else source
|
||||
self.error = error
|
||||
|
||||
@staticmethod
|
||||
def from_pattern(source):
|
||||
source = re.sub(r'([\[\]\(\)\|]|\.\.\.)', r' \1 ', source)
|
||||
source = [s for s in re.split('\s+|(\S*<.*?>)', source) if s]
|
||||
return Tokens(source, error=DocoptLanguageError)
|
||||
|
||||
def move(self):
|
||||
return self.pop(0) if len(self) else None
|
||||
|
||||
def current(self):
|
||||
return self[0] if len(self) else None
|
||||
|
||||
|
||||
def parse_long(tokens, options):
|
||||
"""long ::= '--' chars [ ( ' ' | '=' ) chars ] ;"""
|
||||
long, eq, value = tokens.move().partition('=')
|
||||
assert long.startswith('--')
|
||||
value = None if eq == value == '' else value
|
||||
similar = [o for o in options if o.long == long]
|
||||
if tokens.error is DocoptExit and similar == []: # if no exact match
|
||||
similar = [o for o in options if o.long and o.long.startswith(long)]
|
||||
if len(similar) > 1: # might be simply specified ambiguously 2+ times?
|
||||
raise tokens.error('%s is not a unique prefix: %s?' %
|
||||
(long, ', '.join(o.long for o in similar)))
|
||||
elif len(similar) < 1:
|
||||
argcount = 1 if eq == '=' else 0
|
||||
o = Option(None, long, argcount)
|
||||
options.append(o)
|
||||
if tokens.error is DocoptExit:
|
||||
o = Option(None, long, argcount, value if argcount else True)
|
||||
else:
|
||||
o = Option(similar[0].short, similar[0].long,
|
||||
similar[0].argcount, similar[0].value)
|
||||
if o.argcount == 0:
|
||||
if value is not None:
|
||||
raise tokens.error('%s must not have an argument' % o.long)
|
||||
else:
|
||||
if value is None:
|
||||
if tokens.current() in [None, '--']:
|
||||
raise tokens.error('%s requires argument' % o.long)
|
||||
value = tokens.move()
|
||||
if tokens.error is DocoptExit:
|
||||
o.value = value if value is not None else True
|
||||
return [o]
|
||||
|
||||
|
||||
def parse_shorts(tokens, options):
|
||||
"""shorts ::= '-' ( chars )* [ [ ' ' ] chars ] ;"""
|
||||
token = tokens.move()
|
||||
assert token.startswith('-') and not token.startswith('--')
|
||||
left = token.lstrip('-')
|
||||
parsed = []
|
||||
while left != '':
|
||||
short, left = '-' + left[0], left[1:]
|
||||
similar = [o for o in options if o.short == short]
|
||||
if len(similar) > 1:
|
||||
raise tokens.error('%s is specified ambiguously %d times' %
|
||||
(short, len(similar)))
|
||||
elif len(similar) < 1:
|
||||
o = Option(short, None, 0)
|
||||
options.append(o)
|
||||
if tokens.error is DocoptExit:
|
||||
o = Option(short, None, 0, True)
|
||||
else: # why copying is necessary here?
|
||||
o = Option(short, similar[0].long,
|
||||
similar[0].argcount, similar[0].value)
|
||||
value = None
|
||||
if o.argcount != 0:
|
||||
if left == '':
|
||||
if tokens.current() in [None, '--']:
|
||||
raise tokens.error('%s requires argument' % short)
|
||||
value = tokens.move()
|
||||
else:
|
||||
value = left
|
||||
left = ''
|
||||
if tokens.error is DocoptExit:
|
||||
o.value = value if value is not None else True
|
||||
parsed.append(o)
|
||||
return parsed
|
||||
|
||||
|
||||
def parse_pattern(source, options):
|
||||
tokens = Tokens.from_pattern(source)
|
||||
result = parse_expr(tokens, options)
|
||||
if tokens.current() is not None:
|
||||
raise tokens.error('unexpected ending: %r' % ' '.join(tokens))
|
||||
return Required(*result)
|
||||
|
||||
|
||||
def parse_expr(tokens, options):
|
||||
"""expr ::= seq ( '|' seq )* ;"""
|
||||
seq = parse_seq(tokens, options)
|
||||
if tokens.current() != '|':
|
||||
return seq
|
||||
result = [Required(*seq)] if len(seq) > 1 else seq
|
||||
while tokens.current() == '|':
|
||||
tokens.move()
|
||||
seq = parse_seq(tokens, options)
|
||||
result += [Required(*seq)] if len(seq) > 1 else seq
|
||||
return [Either(*result)] if len(result) > 1 else result
|
||||
|
||||
|
||||
def parse_seq(tokens, options):
|
||||
"""seq ::= ( atom [ '...' ] )* ;"""
|
||||
result = []
|
||||
while tokens.current() not in [None, ']', ')', '|']:
|
||||
atom = parse_atom(tokens, options)
|
||||
if tokens.current() == '...':
|
||||
atom = [OneOrMore(*atom)]
|
||||
tokens.move()
|
||||
result += atom
|
||||
return result
|
||||
|
||||
|
||||
def parse_atom(tokens, options):
|
||||
"""atom ::= '(' expr ')' | '[' expr ']' | 'options'
|
||||
| long | shorts | argument | command ;
|
||||
"""
|
||||
token = tokens.current()
|
||||
result = []
|
||||
if token in '([':
|
||||
tokens.move()
|
||||
matching, pattern = {'(': [')', Required], '[': [']', Optional]}[token]
|
||||
result = pattern(*parse_expr(tokens, options))
|
||||
if tokens.move() != matching:
|
||||
raise tokens.error("unmatched '%s'" % token)
|
||||
return [result]
|
||||
elif token == 'options':
|
||||
tokens.move()
|
||||
return [OptionsShortcut()]
|
||||
elif token.startswith('--') and token != '--':
|
||||
return parse_long(tokens, options)
|
||||
elif token.startswith('-') and token not in ('-', '--'):
|
||||
return parse_shorts(tokens, options)
|
||||
elif token.startswith('<') and token.endswith('>') or token.isupper():
|
||||
return [Argument(tokens.move())]
|
||||
else:
|
||||
return [Command(tokens.move())]
|
||||
|
||||
|
||||
def parse_argv(tokens, options, options_first=False):
|
||||
"""Parse command-line argument vector.
|
||||
|
||||
If options_first:
|
||||
argv ::= [ long | shorts ]* [ argument ]* [ '--' [ argument ]* ] ;
|
||||
else:
|
||||
argv ::= [ long | shorts | argument ]* [ '--' [ argument ]* ] ;
|
||||
|
||||
"""
|
||||
parsed = []
|
||||
while tokens.current() is not None:
|
||||
if tokens.current() == '--':
|
||||
return parsed + [Argument(None, v) for v in tokens]
|
||||
elif tokens.current().startswith('--'):
|
||||
parsed += parse_long(tokens, options)
|
||||
elif tokens.current().startswith('-') and tokens.current() != '-':
|
||||
parsed += parse_shorts(tokens, options)
|
||||
elif options_first:
|
||||
return parsed + [Argument(None, v) for v in tokens]
|
||||
else:
|
||||
parsed.append(Argument(None, tokens.move()))
|
||||
return parsed
|
||||
|
||||
|
||||
def parse_defaults(doc):
|
||||
defaults = []
|
||||
for s in parse_section('options:', doc):
|
||||
# FIXME corner case "bla: options: --foo"
|
||||
_, _, s = s.partition(':') # get rid of "options:"
|
||||
split = re.split('\n[ \t]*(-\S+?)', '\n' + s)[1:]
|
||||
split = [s1 + s2 for s1, s2 in zip(split[::2], split[1::2])]
|
||||
options = [Option.parse(s) for s in split if s.startswith('-')]
|
||||
defaults += options
|
||||
return defaults
|
||||
|
||||
|
||||
def parse_section(name, source):
|
||||
pattern = re.compile('^([^\n]*' + name + '[^\n]*\n?(?:[ \t].*?(?:\n|$))*)',
|
||||
re.IGNORECASE | re.MULTILINE)
|
||||
return [s.strip() for s in pattern.findall(source)]
|
||||
|
||||
|
||||
def formal_usage(section):
|
||||
_, _, section = section.partition(':') # drop "usage:"
|
||||
pu = section.split()
|
||||
return '( ' + ' '.join(') | (' if s == pu[0] else s for s in pu[1:]) + ' )'
|
||||
|
||||
|
||||
def extras(help, version, options, doc):
|
||||
if help and any((o.name in ('-h', '--help')) and o.value for o in options):
|
||||
print(doc.strip("\n"))
|
||||
sys.exit()
|
||||
if version and any(o.name == '--version' and o.value for o in options):
|
||||
print(version)
|
||||
sys.exit()
|
||||
|
||||
|
||||
class Dict(dict):
|
||||
|
||||
def __repr__(self):
|
||||
return '{%s}' % ',\n '.join('%r: %r' % i for i in sorted(self.items()))
|
||||
|
||||
|
||||
def docopt(doc, argv=None, help=True, version=None, options_first=False):
|
||||
"""Parse `argv` based on command-line interface described in `doc`.
|
||||
|
||||
`docopt` creates your command-line interface based on its
|
||||
description that you pass as `doc`. Such description can contain
|
||||
--options, <positional-argument>, commands, which could be
|
||||
[optional], (required), (mutually | exclusive) or repeated...
|
||||
|
||||
Parameters
|
||||
----------
|
||||
doc : str
|
||||
Description of your command-line interface.
|
||||
argv : list of str, optional
|
||||
Argument vector to be parsed. sys.argv[1:] is used if not
|
||||
provided.
|
||||
help : bool (default: True)
|
||||
Set to False to disable automatic help on -h or --help
|
||||
options.
|
||||
version : any object
|
||||
If passed, the object will be printed if --version is in
|
||||
`argv`.
|
||||
options_first : bool (default: False)
|
||||
Set to True to require options precede positional arguments,
|
||||
i.e. to forbid options and positional arguments intermix.
|
||||
|
||||
Returns
|
||||
-------
|
||||
args : dict
|
||||
A dictionary, where keys are names of command-line elements
|
||||
such as e.g. "--verbose" and "<path>", and values are the
|
||||
parsed values of those elements.
|
||||
|
||||
Example
|
||||
-------
|
||||
>>> from docopt import docopt
|
||||
>>> doc = '''
|
||||
... Usage:
|
||||
... my_program tcp <host> <port> [--timeout=<seconds>]
|
||||
... my_program serial <port> [--baud=<n>] [--timeout=<seconds>]
|
||||
... my_program (-h | --help | --version)
|
||||
...
|
||||
... Options:
|
||||
... -h, --help Show this screen and exit.
|
||||
... --baud=<n> Baudrate [default: 9600]
|
||||
... '''
|
||||
>>> argv = ['tcp', '127.0.0.1', '80', '--timeout', '30']
|
||||
>>> docopt(doc, argv)
|
||||
{'--baud': '9600',
|
||||
'--help': False,
|
||||
'--timeout': '30',
|
||||
'--version': False,
|
||||
'<host>': '127.0.0.1',
|
||||
'<port>': '80',
|
||||
'serial': False,
|
||||
'tcp': True}
|
||||
|
||||
See also
|
||||
--------
|
||||
* For video introduction see http://docopt.org
|
||||
* Full documentation is available in README.rst as well as online
|
||||
at https://github.com/docopt/docopt#readme
|
||||
|
||||
"""
|
||||
argv = sys.argv[1:] if argv is None else argv
|
||||
|
||||
usage_sections = parse_section('usage:', doc)
|
||||
if len(usage_sections) == 0:
|
||||
raise DocoptLanguageError('"usage:" (case-insensitive) not found.')
|
||||
if len(usage_sections) > 1:
|
||||
raise DocoptLanguageError('More than one "usage:" (case-insensitive).')
|
||||
DocoptExit.usage = usage_sections[0]
|
||||
|
||||
options = parse_defaults(doc)
|
||||
pattern = parse_pattern(formal_usage(DocoptExit.usage), options)
|
||||
# [default] syntax for argument is disabled
|
||||
# for a in pattern.flat(Argument):
|
||||
# same_name = [d for d in arguments if d.name == a.name]
|
||||
# if same_name:
|
||||
# a.value = same_name[0].value
|
||||
argv = parse_argv(Tokens(argv), list(options), options_first)
|
||||
pattern_options = set(pattern.flat(Option))
|
||||
for options_shortcut in pattern.flat(OptionsShortcut):
|
||||
doc_options = parse_defaults(doc)
|
||||
options_shortcut.children = list(set(doc_options) - pattern_options)
|
||||
# if any_options:
|
||||
# options_shortcut.children += [Option(o.short, o.long, o.argcount)
|
||||
# for o in argv if type(o) is Option]
|
||||
extras(help, version, argv, doc)
|
||||
matched, left, collected = pattern.fix().match(argv)
|
||||
if matched and left == []: # better error message if left?
|
||||
return Dict((a.name, a.value) for a in (pattern.flat() + collected))
|
||||
raise DocoptExit()
|
||||
|
|
@ -8,8 +8,8 @@ CURL_URL="http://qmcchem.ups-tlse.fr/files/scemama/${CURL}.tar.bz2"
|
|||
|
||||
if [[ -z ${QPACKAGE_ROOT} ]]
|
||||
then
|
||||
print "The QPACKAGE_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
echo "The QPACKAGE_ROOT environment variable is not set."
|
||||
echo "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
|
|
|
|||
21
scripts/install/install_docopt.sh
Executable file
21
scripts/install/install_docopt.sh
Executable file
|
|
@ -0,0 +1,21 @@
|
|||
#!/bin/bash
|
||||
#
|
||||
# Installs docopt
|
||||
# lundi 27 avril 2015, 16:51:34 (UTC+0200)
|
||||
|
||||
DOCOPT="docopt.py"
|
||||
DOCOPT_URL="https://raw.githubusercontent.com/docopt/docopt/master/${DOCOPT}"
|
||||
|
||||
if [[ -z ${QPACKAGE_ROOT} ]]
|
||||
then
|
||||
echo "The QPACKAGE_ROOT environment variable is not set."
|
||||
echo "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
cd ${QPACKAGE_ROOT}
|
||||
|
||||
rm -f -- scripts/${DOCOPT}{,c}
|
||||
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${DOCOPT_URL} ${DOCOPT}
|
||||
|
||||
mv ${DOCOPT} scripts/${DOCOPT}
|
||||
|
|
@ -8,8 +8,8 @@ URL="https://github.com/LCPQ/${BASE}/archive/master.tar.gz"
|
|||
|
||||
if [[ -z ${QPACKAGE_ROOT} ]]
|
||||
then
|
||||
print "The QPACKAGE_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
echo "The QPACKAGE_ROOT environment variable is not set."
|
||||
echo "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -8,8 +8,8 @@ URL="https://github.com/LCPQ/${BASE}/archive/master.tar.gz"
|
|||
|
||||
if [[ -z ${QPACKAGE_ROOT} ]]
|
||||
then
|
||||
print "The QPACKAGE_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
echo "The QPACKAGE_ROOT environment variable is not set."
|
||||
echo "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
|
|
|
|||
108
scripts/module/only_children_to_all_genealogy.py
Executable file
108
scripts/module/only_children_to_all_genealogy.py
Executable file
|
|
@ -0,0 +1,108 @@
|
|||
#!/usr/bin/env python
|
||||
# -*- coding: utf-8 -*-
|
||||
|
||||
import os
|
||||
import os.path
|
||||
|
||||
dir_ = '/home/razoa/quantum_package/src'
|
||||
|
||||
|
||||
def get_dict_genealogy(all_children=False):
|
||||
|
||||
d_ref = dict()
|
||||
|
||||
for o in os.listdir(dir_):
|
||||
|
||||
try:
|
||||
with open(os.path.join(dir_, o, "NEEDED_CHILDREN_MODULES"), "r") as f:
|
||||
l_children = f.read().split()
|
||||
except IOError:
|
||||
pass
|
||||
else:
|
||||
d_ref[o] = l_children
|
||||
|
||||
if all_children:
|
||||
for module in d_ref:
|
||||
d_ref[module] = get_all_children(d_ref, d_ref[module], [])
|
||||
|
||||
return d_ref
|
||||
|
||||
|
||||
def module_children_to_all(d_ref,path):
|
||||
|
||||
if not path:
|
||||
dir_ = os.getcwd()
|
||||
path = os.path.join(dir_, "NEEDED_CHILDREN_MODULES")
|
||||
|
||||
try:
|
||||
with open(path, "r") as f:
|
||||
l_children = f.read().split()
|
||||
except IOError:
|
||||
return []
|
||||
else:
|
||||
needed_module = l_children
|
||||
for module in l_children:
|
||||
|
||||
for children in get_all_children(d_ref, d_ref[module], []):
|
||||
if children not in needed_module:
|
||||
needed_module.append(children)
|
||||
|
||||
return needed_module
|
||||
|
||||
|
||||
def get_all_children(d_ref, l_module, l=[]):
|
||||
"""
|
||||
From a d_ref (who containt all the data --flatter or not-- create
|
||||
an flatten list who contain all the children
|
||||
"""
|
||||
for module in l_module:
|
||||
if module not in l:
|
||||
l.append(module)
|
||||
get_all_children(d_ref, d_ref[module], l)
|
||||
|
||||
return list(set(l))
|
||||
|
||||
|
||||
def reduce_(d_ref, name):
|
||||
|
||||
"""
|
||||
Take a big list and try to find the lower parent
|
||||
available
|
||||
"""
|
||||
import itertools
|
||||
|
||||
a = sorted(get_all_children(d_ref[name]))
|
||||
|
||||
for i in xrange(len(d_ref)):
|
||||
for c in itertools.combinations(d_ref, i):
|
||||
|
||||
l = []
|
||||
b = sorted(get_all_children(c, l))
|
||||
|
||||
if a == b:
|
||||
return c
|
||||
|
||||
#for i in sorted(d_ref):
|
||||
# print i, reduce_(i)
|
||||
#
|
||||
|
||||
if __name__ == '__main__':
|
||||
import sys
|
||||
|
||||
try:
|
||||
path = sys.argv[1]
|
||||
except IndexError:
|
||||
path = None
|
||||
|
||||
d_ref = get_dict_genealogy()
|
||||
|
||||
l_all_needed_molule = module_children_to_all(d_ref, path)
|
||||
print " ".join(sorted(l_all_needed_molule))
|
||||
|
||||
# print d_ref
|
||||
#
|
||||
# d_ref = get_dict_genealogy(True)
|
||||
#
|
||||
# print d_ref
|
||||
#
|
||||
# module_hl_to_ll(d_ref)
|
||||
|
|
@ -35,9 +35,9 @@ function check_current_dir_is_module()
|
|||
exit -1
|
||||
fi
|
||||
}
|
||||
if [[ -f NEEDED_MODULES ]]
|
||||
if [[ -f NEEDED_CHILDREN_MODULES ]]
|
||||
then
|
||||
NEEDED_MODULES=$(cat NEEDED_MODULES)
|
||||
NEEDED_MODULES=$(only_children_to_all_genealogy.py)
|
||||
fi
|
||||
|
||||
# List of executables in the current directory
|
||||
|
|
|
|||
|
|
@ -28,7 +28,7 @@ fi
|
|||
# Check if README.rst exists
|
||||
if [[ ! -f README.rst ]]
|
||||
then
|
||||
${QPACKAGE_ROOT}/scripts/create_rst_templates.sh
|
||||
${QPACKAGE_ROOT}/scripts/create/create_rst_templates.sh
|
||||
error "
|
||||
README.rst was not present, so I created a
|
||||
default one for you.
|
||||
|
|
@ -62,7 +62,7 @@ then
|
|||
fi
|
||||
|
||||
# Update Makefile.depend
|
||||
${QPACKAGE_ROOT}/scripts/create_Makefile_depend.sh
|
||||
${QPACKAGE_ROOT}/scripts/create/create_Makefile_depend.sh
|
||||
|
||||
# Update EZFIO interface
|
||||
${QPACKAGE_ROOT}/scripts/ezfio_interface/ei_handler.py
|
||||
${QPACKAGE_ROOT}/scripts/ezfio_interface/ei_handler.py
|
||||
|
|
|
|||
|
|
@ -52,7 +52,7 @@ ${IRPF90_VERSION}.
|
|||
|
||||
IRPF90 version >= ${IRPF90_REQUIRED_VERSION} is required.
|
||||
To upgrade IRPF90, run :
|
||||
${QPACKAGE_ROOT}/scripts/upgrade_irpf90.sh
|
||||
${QPACKAGE_ROOT}/scripts/upgrade/upgrade_irpf90.sh
|
||||
"
|
||||
else
|
||||
info "irpf90 version is OK"
|
||||
|
|
@ -75,7 +75,7 @@ then
|
|||
Current EZFIO version : ${EZFIO_VERSION}
|
||||
EZFIO version >= ${EZFIO_REQUIRED_VERSION} is required.
|
||||
To upgrade EZFIO, run :
|
||||
${QPACKAGE_ROOT}/scripts/upgrade_ezfio.sh
|
||||
${QPACKAGE_ROOT}/scripts/upgrade/upgrade_ezfio.sh
|
||||
"
|
||||
else
|
||||
info "EZFIO version is OK"
|
||||
|
|
|
|||
|
|
@ -83,7 +83,7 @@ def update_needed(data):
|
|||
"""Read the NEEDED_MODULES file, and replace the data with it.
|
||||
Create the links to the GitHub pages."""
|
||||
|
||||
file = open('NEEDED_MODULES', 'r')
|
||||
file = open('NEEDED_CHILDREN_MODULES', 'r')
|
||||
modules = file.read()
|
||||
file.close()
|
||||
|
||||
|
|
|
|||
|
|
@ -17,10 +17,10 @@ export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
|
|||
export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH}
|
||||
export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH}
|
||||
export C_INCLUDE_PATH="\${QPACKAGE_ROOT}"/include:\${C_INCLUDE_PATH}
|
||||
export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts
|
||||
export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts/ezfio_interface
|
||||
export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts/pseudo
|
||||
export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/scripts:"\${QPACKAGE_ROOT}"/scripts/ezfio_interface
|
||||
|
||||
export PYTHONPATH=\${PYTHONPATH}\$(find "${QPACKAGE_ROOT}"/scripts -type d -printf ":%p")
|
||||
|
||||
export PATH=\${PATH}\$(find "${QPACKAGE_ROOT}"/scripts -type d -printf ":%p")
|
||||
export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/bin
|
||||
export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ocaml
|
||||
source "\${QPACKAGE_ROOT}"/bin/irpman &> /dev/null
|
||||
|
|
@ -30,37 +30,29 @@ EOF
|
|||
source quantum_package.rc
|
||||
|
||||
echo "${BLUE}===== Installing IRPF90 ===== ${BLACK}"
|
||||
${QPACKAGE_ROOT}/scripts/install/install_irpf90.sh | tee install_irpf90.log
|
||||
if [[ ! -d ${QPACKAGE_ROOT}/irpf90 ]]
|
||||
then
|
||||
echo $RED "Error in IRPF90 installation" $BLACK
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [[ ! -x ${QPACKAGE_ROOT}/bin/irpf90 ]]
|
||||
then
|
||||
echo $RED "Error in IRPF90 installation" $BLACK
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
|
||||
${QPACKAGE_ROOT}/scripts/install/install_irpf90.sh | tee ${QPACKAGE_ROOT}/install_logs/install_irpf90.log
|
||||
if [[ ! -d ${QPACKAGE_ROOT}/irpf90 ]] || [[ ! -x ${QPACKAGE_ROOT}/bin/irpf90 ]] || [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
|
||||
then
|
||||
echo $RED "Error in IRPF90 installation" $BLACK
|
||||
exit 1
|
||||
fi
|
||||
|
||||
mkdir -p ${QPACKAGE_ROOT}/install_logs
|
||||
|
||||
echo "${BLUE}===== Installing Zlib ===== ${BLACK}"
|
||||
${QPACKAGE_ROOT}/scripts/install/install_zlib.sh | tee install_zlib.log
|
||||
${QPACKAGE_ROOT}/scripts/install/install_zlib.sh | tee ${QPACKAGE_ROOT}/install_logs/install_zlib.log
|
||||
|
||||
echo "${BLUE}===== Installing Curl ===== ${BLACK}"
|
||||
${QPACKAGE_ROOT}/scripts/install/install_curl.sh | tee install_curl.log
|
||||
${QPACKAGE_ROOT}/scripts/install/install_curl.sh | tee ${QPACKAGE_ROOT}/install_logs/install_curl.log
|
||||
|
||||
echo "${BLUE}===== Installing M4 ===== ${BLACK}"
|
||||
${QPACKAGE_ROOT}/scripts/install/install_m4.sh | tee install_m4.log
|
||||
${QPACKAGE_ROOT}/scripts/install/install_m4.sh | tee ${QPACKAGE_ROOT}/install_logs/install_m4.log
|
||||
|
||||
echo "${BLUE}===== Installing Docopt ===== ${BLACK}"
|
||||
${QPACKAGE_ROOT}/scripts/install/install_docopt.sh | tee ${QPACKAGE_ROOT}/install_logs/install_docopt.log
|
||||
|
||||
echo "${BLUE}===== Installing EMSL Basis set library ===== ${BLACK}"
|
||||
${QPACKAGE_ROOT}/scripts/install/install_emsl.sh | tee install_emsl.log
|
||||
${QPACKAGE_ROOT}/scripts/install/install_emsl.sh | tee ${QPACKAGE_ROOT}/install_logs/install_emsl.log
|
||||
|
||||
if [[ ! -d ${QPACKAGE_ROOT}/EMSL_Basis ]]
|
||||
then
|
||||
|
|
@ -70,7 +62,7 @@ fi
|
|||
|
||||
echo "${BLUE}===== Installing EZFIO ===== ${BLACK}"
|
||||
|
||||
${QPACKAGE_ROOT}/scripts/install/install_ezfio.sh | tee install_ezfio.log
|
||||
${QPACKAGE_ROOT}/scripts/install/install_ezfio.sh | tee ${QPACKAGE_ROOT}/install_logs/install_ezfio.log
|
||||
if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
|
||||
then
|
||||
echo $RED "Error in EZFIO installation" $BLACK
|
||||
|
|
@ -80,7 +72,7 @@ fi
|
|||
|
||||
echo "${BLUE}===== Installing Ocaml compiler and libraries ===== ${BLACK}"
|
||||
rm -f -- ocaml/Qptypes.ml
|
||||
${QPACKAGE_ROOT}/scripts/install/install_ocaml.sh | tee install_ocaml.log
|
||||
${QPACKAGE_ROOT}/scripts/install/install_ocaml.sh | tee ${QPACKAGE_ROOT}/install_logs/install_ocaml.log
|
||||
|
||||
if [[ ! -f ${QPACKAGE_ROOT}/ocaml/Qptypes.ml ]]
|
||||
then
|
||||
|
|
@ -108,8 +100,7 @@ source ${QPACKAGE_ROOT}/quantum_package.rc
|
|||
" $BLACK
|
||||
|
||||
|
||||
mkdir -p ${QPACKAGE_ROOT}/install_logs
|
||||
mv ${QPACKAGE_ROOT}/*.log ${QPACKAGE_ROOT}/install_logs/
|
||||
|
||||
|
||||
if [[ $1 == "--robot" ]] ;
|
||||
then
|
||||
|
|
|
|||
1
src/AOs/NEEDED_CHILDREN_MODULES
Normal file
1
src/AOs/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Nuclei
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
Ezfio_files Nuclei Output Utils
|
||||
|
||||
|
|
@ -39,10 +39,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/Bielec_integrals/NEEDED_CHILDREN_MODULES
Normal file
1
src/Bielec_integrals/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
MonoInts Bitmask
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils MonoInts
|
||||
|
|
@ -16,15 +16,8 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/Bitmask/NEEDED_CHILDREN_MODULES
Normal file
1
src/Bitmask/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
MOs
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Electrons Ezfio_files MOs Nuclei Output Utils
|
||||
|
|
@ -40,13 +40,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/CAS_SD/NEEDED_CHILDREN_MODULES
Normal file
1
src/CAS_SD/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation Selectors_full Generators_CAS
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
||||
|
|
@ -24,21 +24,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
|
||||
|
|
|
|||
1
src/CID/NEEDED_CHILDREN_MODULES
Normal file
1
src/CID/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Selectors_full SingleRefMethod
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
|
|
@ -15,21 +15,8 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/CID_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CID_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
CID_selected
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -19,23 +19,5 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `CID_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected>`_
|
||||
|
||||
|
|
|
|||
1
src/CID_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CID_selected/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation CID
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -22,22 +22,6 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `CID <http://github.com/LCPQ/quantum_package/tree/master/src/CID>`_
|
||||
|
||||
|
|
|
|||
1
src/CIS/NEEDED_CHILDREN_MODULES
Normal file
1
src/CIS/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Selectors_full SingleRefMethod
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -31,19 +31,6 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
1
src/CISD/NEEDED_CHILDREN_MODULES
Normal file
1
src/CISD/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Selectors_full SingleRefMethod
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -15,21 +15,8 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
CISD_selected
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -19,23 +19,5 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
1
src/CISD_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CISD_selected/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation CISD
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -28,22 +28,6 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
|
||||
|
|
|
|||
1
src/DDCI_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/DDCI_selected/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation Selectors_full Generators_CAS
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
||||
|
|
@ -19,21 +19,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
|
||||
|
|
|
|||
1
src/Determinants/NEEDED_CHILDREN_MODULES
Normal file
1
src/Determinants/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Bielec_integrals
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
|
|
@ -32,16 +32,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/Electrons/NEEDED_CHILDREN_MODULES
Normal file
1
src/Electrons/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Output
|
||||
|
|
@ -1 +0,0 @@
|
|||
Ezfio_files Output Utils
|
||||
|
|
@ -24,9 +24,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
|
|
@ -30,3 +30,4 @@ Documentation
|
|||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
1
src/FCIdump/NEEDED_CHILDREN_MODULES
Normal file
1
src/FCIdump/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Determinants
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
|
|
@ -21,15 +21,5 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
1
src/Full_CI/NEEDED_CHILDREN_MODULES
Normal file
1
src/Full_CI/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation Selectors_full Generators_full
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
||||
|
|
@ -24,21 +24,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
|
||||
|
|
|
|||
1
src/Generators_CAS/NEEDED_CHILDREN_MODULES
Normal file
1
src/Generators_CAS/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Determinants
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
|
|
@ -43,15 +43,5 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
1
src/Generators_full/NEEDED_CHILDREN_MODULES
Normal file
1
src/Generators_full/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Determinants Hartree_Fock
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
|
||||
|
||||
|
|
@ -40,17 +40,6 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
1
src/Generators_restart/NEEDED_CHILDREN_MODULES
Normal file
1
src/Generators_restart/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Determinants
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
1
src/Hartree_Fock/NEEDED_CHILDREN_MODULES
Normal file
1
src/Hartree_Fock/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Bielec_integrals MOGuess
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils
|
||||
|
|
@ -10,17 +10,8 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/MOGuess/NEEDED_CHILDREN_MODULES
Normal file
1
src/MOGuess/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
MonoInts
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
|
|
@ -8,14 +8,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/MOs/NEEDED_CHILDREN_MODULES
Normal file
1
src/MOs/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
AOs Electrons
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
AOs Electrons Ezfio_files Nuclei Output Utils
|
||||
|
||||
|
||||
|
|
@ -24,10 +24,6 @@ Needed Modules
|
|||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
1
src/MP2/NEEDED_CHILDREN_MODULES
Normal file
1
src/MP2/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation Selectors_full SingleRefMethod
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
|
@ -19,21 +19,7 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
1
src/MRCC/NEEDED_CHILDREN_MODULES
Normal file
1
src/MRCC/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
Perturbation Selectors_full Generators_full
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
||||
|
|
@ -8,23 +8,9 @@ Needed Modules
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
|
|
@ -26,7 +26,7 @@ $(ALL_MODULES): ezfio
|
|||
|
||||
# Define the EZFIO rules
|
||||
$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
|
||||
$(QPACKAGE_ROOT)/scripts/prepare_ezfio.sh
|
||||
$(QPACKAGE_ROOT)/scripts/ezfio_interface/prepare_ezfio.sh
|
||||
cd $(EZFIO_DIR);\
|
||||
export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\
|
||||
$(MAKE) ;\
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user