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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
#***********************************************************************
# This file is part of OpenMolcas. *
# *
# OpenMolcas is free software; you can redistribute it and/or modify *
# it under the terms of the GNU Lesser General Public License, v. 2.1. *
# OpenMolcas is distributed in the hope that it will be useful, but it *
# is provided "as is" and without any express or implied warranties. *
# For more details see the full text of the license in the file *
# LICENSE or in <http://www.gnu.org/licenses/>. *
# *
# Copyright (C) 2017, Ignacio Fdez. Galván *
#***********************************************************************
import sys
from os.path import join
from os import environ
import re
try:
from colorama import init, Fore, Style
except ImportError:
def init(*args, **kwargs):
pass
class Dummy(object):
pass
Fore = Dummy()
Fore.RED = ''
Fore.BLUE = ''
Fore.GREEN = ''
Style = Dummy()
Style.RESET_ALL = ''
helptext = '''
{1}################################################################################
# OpenMolcas quick help #
################################################################################{0}
Display documentation for modules and keywords. The module and optional keyword
names are given as command-line arguments. Keywords are first searched with
exact match, and if that fails a four-character match is attempted.
Examples:
{2}rasscf{0} show description and list of keywords for the RASSCF module
{2}scf uhf{0} show the UHF keyword in the SCF module
{2}slapaf thermo{0} show the THER keyword in the SLAPAF module
{2}gateway basis{0} show two variants of the BASIS keywords in the GATEWAY module
'''.format(Style.RESET_ALL, Fore.BLUE, Fore.GREEN)
# Function to print a list with a separator in lines of a maximum width
# Returns the lines as a list
def wrap_list(items, sep=' | ', width=80):
# split the separator to account for when it is put at the end of a line
sep1 = sep.rstrip()
sep2 = sep[len(sep1):]
lines = []
text = None
# add the items one by one
for i in items:
if (text is not None):
# if an item and the separator do not fit in the current line,
# "save" the line and start a new one
if (len(text)+len(i)+len(sep) > width):
lines.append(text)
text = None
# if they fit, add them: first the second part of the separator,
# then the item, then the first part of the separator
else:
text += '{0}{1}{2}'.format(sep2, i, sep1)
# if this is the first item in the line (also the case if it did not
# fit in the previous line), add the item and the first part of the
# separator regardless of length
if (text is None):
text = '{0}{1}'.format(i, sep1)
if (text is not None):
lines.append(text[:-len(sep1)])
return lines
# Use colors in terminal, not if output is redirected to file
if sys.stdout.isatty():
init()
else:
init(strip=True)
try:
MOLCAS = environ['MOLCAS']
except KeyError:
MOLCAS = '.'
comment= re.compile(r'#')
module = re.compile(r'^\[(\S*)\]$')
tag = re.compile(r':([^:]*):([^:]*)[:\n]')
# Parse the "keyword.db" file.
# This file should have been generated when building the documentation
db = {}
try:
db_file = join(MOLCAS, 'data', 'keyword.db')
key = None
mod = None
with open(db_file, 'r') as f:
for line in f:
# ignore comments
if comment.match(line):
continue
# a module starts, convert to uppercase
match = module.match(line)
if match:
mod = match.group(1).upper()
db[mod] = {}
# a keyword starts, convert to lowercase
match = tag.match(line)
if match:
key = match.group(1)
# special case for module description (no keyword)
if (match.group(2) == 'D'):
key = '_desc'
db[mod][key.lower()] = {'_name': key, '_type': match.group(2), '_text': ''}
key = key.lower()
# text lines should be added to the current keyword
elif ((mod in db) and (key in db[mod])):
db[mod][key]['_text'] += line
except:
print('{0} file malformed or not found.'.format(db_file))
print('You may need to build the documentation first.')
sys.exit(1)
# Function to print all modules
def print_modules(db):
print('Known modules:')
text = '\n'.join(wrap_list(sorted(db.keys())))
print(text)
print()
# Function to print all keywords in a module
def print_keywords(db):
print('Available keywords:')
keylist = [i['_name'] for i in db.values()]
keylist.remove('_desc')
text = '\n'.join(wrap_list(sorted(keylist)))
print(text)
print()
try:
query = sys.argv[1]
except IndexError:
print(helptext)
print_modules(db)
sys.exit(0)
print()
mod = query.upper()
# if the requested module exists, print more help
if (mod in db):
query = ' '.join(sys.argv[2:])
if (query.strip() != ''):
kw = query.lower()
# find existing keywords matching the requested one
# first: an exact match
if (kw in db[mod]):
find_kw = [kw]
# in non-standard modules: match the beginning of the name
elif (mod in ['EMIL', 'ENVIRONMENT']):
find_kw = [k for k in db[mod].keys() if k.startswith(kw)]
# in standard modules: match the first 4 characters
else:
find_kw = [k for k in db[mod].keys() if k.startswith(kw[0:4].ljust(4))]
if (len(find_kw) > 0):
print('Keywords matching {1}{0}{2}\n'.format(kw[0:4].ljust(4), Fore.RED, Style.RESET_ALL))
# print description for all matching keywords found
if (len(find_kw) > 0):
for k in find_kw:
text = db[mod][k]['_text']
kw = db[mod][k]['_name']
print('Keyword {2}{0}{3} found for module {2}{1}{3}\n'.format(kw, mod, Fore.GREEN, Style.RESET_ALL))
print('{1}{0}{2}'.format(text, Fore.BLUE, Style.RESET_ALL))
# if the requested keyword is not found, print list of keywords
else:
print('No keyword {2}{0}{4} found for module {3}{1}{4}\n'.format(kw, mod, Fore.RED, Fore.GREEN, Style.RESET_ALL))
print_keywords(db[mod])
sys.exit(1)
# if no keyword requested, print description and list of keywords
else:
print('Module {1}{0}{2} found\n'.format(mod, Fore.GREEN, Style.RESET_ALL))
if ('_desc' in db[mod]):
print('{1}{0}{2}'.format(db[mod]['_desc']['_text'], Fore.BLUE, Style.RESET_ALL))
print_keywords(db[mod])
# if the requested module does not exist, print list of modules
else:
print('No module {1}{0}{2} found\n'.format(mod, Fore.RED, Style.RESET_ALL))
print_modules(db)
sys.exit(1)
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