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import os import time import shlex import subprocess as sp import multiprocessing as mp from . import blender from . import freesurfer from .database import db def init_subject(subject, filename): """Run the first initial segmentation for a subject's anatomy. This function runs autorecon-all, then imports th...
CVML/pycortex
cortex/segment.py
Python
bsd-2-clause
5,976
[ "Mayavi", "VTK" ]
830a677ccd60bd2336637fb37dda53b99ebf345527641ceda98e1df2e0f1d4e4
# $Id$ # # Copyright (C) 2003-2006 Rational Discovery LLC # # @@ All Rights Reserved @@ # This file is part of the RDKit. # The contents are covered by the terms of the BSD license # which is included in the file license.txt, found at the root # of the RDKit source tree. # """ Various storage (molecular and othe...
adalke/rdkit
rdkit/Dbase/StorageUtils.py
Python
bsd-3-clause
7,346
[ "RDKit" ]
06b31bd4702035ade2344fa6e9e44e553c300ebdca85af381bcb97d960410a3d
#!/usr/bin/env python ######################################################################## # $HeadURL$ """ File Catalog Client Command Line Interface. """ __RCSID__ = "$Id$" import cmd import sys import pprint import os from DIRAC.Core.Utilities.ColorCLI import colorize from DIRAC.FrameworkSystem.Client.SystemAdm...
Sbalbp/DIRAC
FrameworkSystem/Client/SystemAdministratorClientCLI.py
Python
gpl-3.0
30,144
[ "ASE", "DIRAC" ]
694bed203d12c691346a9065ed15f185c3c17e70f12322df734c484fa4e32219
# -*- coding: utf-8 -*- # # String constants for the RHN Register TUI/GUI. # Copyright (c) 2000--2015 Red Hat, Inc. # # Author: # James Slagle <jslagle@redhat.com> import gettext t = gettext.translation('rhn-client-tools', fallback=True) _ = t.ugettext COPYRIGHT_TEXT = _(u"Copyright © 2006--2010 Red Hat...
xkollar/spacewalk
client/debian/packages-already-in-debian/rhn-client-tools/src/up2date_client/rhnreg_constants.py
Python
gpl-2.0
19,573
[ "VisIt" ]
09fd5ee2f379e0f1b9f1eb56ee5c806675b3a000f6b64cfe18d4a02c38ea2525
import os import numpy as np import moose print( 'Using moose from %s' % moose.__file__ ) import time os.environ['MOOSE_SHOW_PROFILING_INFO'] = '1' def test_ksolver_parallel( nthreads = 4 ): """ This example implements a reaction-diffusion like system which is bistable and propagates losslessly. It is base...
BhallaLab/moose-core
tests/core/test_ksolve_parallel.py
Python
gpl-3.0
3,825
[ "MOOSE", "NEURON" ]
295ce74ffca7c95b2c790174d8353db91faf48b7f4b4f76486889d4174113d62
"""Forest of trees-based ensemble methods Those methods include random forests and extremely randomized trees. The module structure is the following: - The ``BaseForest`` base class implements a common ``fit`` method for all the estimators in the module. The ``fit`` method of the base ``Forest`` class calls the ...
0x0all/scikit-learn
sklearn/ensemble/forest.py
Python
bsd-3-clause
54,955
[ "Brian" ]
9baf34594229a94c371b8713a95d81f32c0fb836f6a433b9efc71eec39de8505
import numpy import sys import math import unittest try: import stile except ImportError: sys.path.append('..') import stile def funcname(): import inspect return inspect.stack()[1][3] class TestStats(unittest.TestCase): def setUp(self): self.rand_seed = 314159 # random seed for tes...
msimet/Stile
tests/test_stats.py
Python
bsd-3-clause
6,150
[ "Gaussian" ]
09f349910b98abc53e31b0b1c4d5d7854df6bce9a4a8b280d826ea849a86976e
# YouTube Playlist Bot # Maintains a YouTube playlist that contains all submissions to a set of sub-reddits that are YouTube links """YouTube Playlist Reddit Bot Usage: $ python youtubeplaylistbot.py You can also get help on all the command-line flags the program understands by running: $ python youtubeplaylist...
jonminter/youtubeplaylistbot
youtubeplaylistbot.py
Python
mit
9,547
[ "VisIt" ]
1c6bfd8acde4ec21b94e004af3e8be28a46363436dba5edd154974bc9b834327
#! /usr/bin/env python3 # # Copyright (c) 2017, Forschungszentrum Juelich GmbH # Author: Yann Leprince <y.leprince@fz-juelich.de> # # This software is made available under the MIT licence, see LICENCE.txt. import gzip import re import sys import numpy as np import pyvtk # See description of OFF file format at # http...
HumanBrainProject/neuroglancer-scripts
experimental/off_to_vtk.py
Python
mit
5,164
[ "VTK" ]
c851e382e3437bb4c2bfa7480c5a8909be65aec3f38f4908bacfe774a345e563
''' This file is part of the 3CU Source code. 3CU - organizational tool helping you to categorize files in folders, combine folder content, clean up folders. Copyright (C) 2016 Timofei Tonu <timofei.tonu@gmail.com> This program is free software: you can redistribute it and/or mod...
timton/3CU
Source-code/categorize_GUI_helpers.py
Python
gpl-3.0
72,008
[ "ADF" ]
630b90b0abd1320a9d4fa61d9021fd206a3fd0fe7fc9baf2ff9ac74fd759555a
#!/usr/bin/env python """ This script is used to submit the jobs on the grid. It uses an executable (first argument), creates a directory in which it will store all the job ids (<jobName> args), and submit a configurable amount of jobs. """ from __future__ import print_function from __future__ import ab...
yujikato/DIRAC
tests/Performance/DFCPerformance/submitJobs.py
Python
gpl-3.0
1,284
[ "DIRAC" ]
0196f575ddcf3ee66ae692da92780aeb4d4effe3f0d5713075c30a06359b7002
#!/usr/bin/env python import argparse from Bio import SeqIO from Bio.Alphabet import IUPAC, Gapped from Bio.Seq import Seq import os # Create datasets by codon and 1st&2nd from an input nucleotide alignment. # The output file is in fasta format, but that can be easily converted to phylip with MFAtoPHY.pl # # Matt Git...
Cactusolo/ToolBox
alignment_codon_parser.py
Python
mit
1,980
[ "Biopython" ]
0c73d680e023ad4318568ff266577f73b75f8feadf823f0f8ba1fb8c76fb3a08
#__docformat__ = "restructuredtext en" # ******NOTICE*************** # optimize.py module by Travis E. Oliphant # # You may copy and use this module as you see fit with no # guarantee implied provided you keep this notice in all copies. # *****END NOTICE************ # A collection of optimization algorithms. Version ...
GbalsaC/bitnamiP
venv/lib/python2.7/site-packages/scipy/optimize/optimize.py
Python
agpl-3.0
114,645
[ "Gaussian" ]
f8db11411fec8ee15644c3bb8643e812386e35d7bb4bce64d85400c9fc397878
# -*- coding: utf-8 -*- # Copyright (c) 2010-2012 OpenStack Foundation # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by...
levythu/swift
test/unit/proxy/test_server.py
Python
apache-2.0
419,099
[ "MOOSE" ]
9a3b6aba78ebc65852fc6e00f4ba66b6eeb8129f35f7fe270d593d47721f9e1a
# Sample module in the public domain. Feel free to use this as a template # for your modules (and you can remove this header and take complete credit # and liability) # # Contact: Brian Carrier [carrier <at> sleuthkit [dot] org] # # This is free and unencumbered software released into the public domain. # # Anyone is f...
sidheshenator/autopsy
pythonExamples/fileIngestModule.py
Python
apache-2.0
7,526
[ "Brian" ]
428408ac4a603a3a60e4707b9b694ac5ec42f784ffe72b728a5246ecd0e833e4
""" This module contains classes for representing Contest object For further information visit http://codeforces.com/api/help/objects#Contest """ from enum import Enum from . import BaseJsonObject __all__ = ['Contest', 'ContestType', 'ContestPhase'] class ContestType(Enum): cf = 'CF' ioi = 'IOI' icpc ...
soon/CodeforcesAPI
codeforces/api/json_objects/contest.py
Python
mit
11,845
[ "VisIt" ]
696c56838b8d110a61ed81d53688111a385e6755f1cfd1d2cac2e48743d7b3bf
#!/usr/bin/env python # -*- coding: utf-8 -*- # freeseer - vga/presentation capture software # # Copyright (C) 2013 Free and Open Source Software Learning Centre # http://fosslc.org # # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as p...
Freeseer/freeseer
src/freeseer/__main__.py
Python
gpl-3.0
981
[ "VisIt" ]
dad92bb5c0b4479afd84e36874611e82a584b97a0d33c4bf116f29b3914a18d7
__author__ = 'tylin' __version__ = '2.0' # Interface for accessing the Microsoft COCO dataset. # Microsoft COCO is a large image dataset designed for object detection, # segmentation, and caption generation. pycocotools is a Python API that # assists in loading, parsing and visualizing the annotations in COCO. # Pleas...
DeepRNN/image_captioning
utils/coco/coco.py
Python
mit
13,920
[ "VisIt" ]
21003cd7969ea4aee3d6a90011be97cabc1c1af9c15a0def4c58b32820528d34
# PDB Ion Survey # Copyright (c) 2016 Kacey Clark # Published under the GPL v3 # https://github.com/Becksteinlab/PDB_Ion_Survey/ ''' Functions for analyzing ion coordination in PDB structures ''' import os.path import numpy as np import pandas as pd import matplotlib.pyplot as plt import MDAnalysis as mda import wa...
Becksteinlab/PDB_Ion_Survey
src/pdbionsurvey/coordination.py
Python
gpl-3.0
12,819
[ "MDAnalysis" ]
2c622d6ee40202c9eb93008dc8d080ce21162d37d7f4d87385ffe2ea7cbc854c
#!/usr/bin/python # """ Holiday simulator server and Python development platform Using a named pipe to pass data locally (for IoTAS testing mostly) Homepage and documentation: http://dev.moorescloud.com/ Copyright (c) 2013, Mark Pesce. License: MIT (see LICENSE for details) """ __author__ = 'Mark Pesce' __version__ ...
moorescloud/holideck
simpype/simpype.py
Python
mit
4,795
[ "BLAST" ]
b6873ad28da02f62a23aac2cb302c48e039bbcac652f31d43b172499b64d8019
""" Elastic basis pursuit """ import numpy as np import numpy.linalg as nla import leastsqbound as lsq import sklearn.linear_model as lm import scipy.optimize as opt def err_func(params, x, y, func): """ Error function for fitting a function Parameters ---------- para...
arokem/elastic_basis_pursuit
ebp/elastic_basis_pursuit.py
Python
mit
7,933
[ "Gaussian" ]
2b39833a81c920f68b96b8533f4e8a4a8d05f7c6295bb652b2f4c0afe3b92784
# Copyright (C) 2010-2019 The ESPResSo project # # This file is part of ESPResSo. # # ESPResSo is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later v...
psci2195/espresso-ffans
testsuite/python/analyze_distance.py
Python
gpl-3.0
4,418
[ "ESPResSo" ]
82fdda7f95e1f4be0e101ff99ca513b8a71106128be701cc4d491fb010c036cf
# tests 19926 weighted paths of log-transformed TGF_beta pathway plRead = open("TGF_beta-weighted-paths-pathlinker.txt", "r") csRead = open("TGF_beta-weighted-paths-cytoscape.txt", "r") # dict that stores path: weight pl = {} epsilon = 0.0001 def sameFloat(a, b): return abs(a - b) <= epsilon for line in plRead: ...
tmmurali/PathLinker
data/TGF_beta/test-files/TGF_beta-weighted-paths-comparison.py
Python
gpl-3.0
720
[ "Cytoscape" ]
d612a491f734b364033ad97eec4ea4b4712ccb9a1a35ecff225bc3e4e5c2924f
# coding: utf-8 # Copyright (c) Pymatgen Development Team. # Distributed under the terms of the MIT License. """ Classes for reading/writing mcsqs files following the rndstr.in format. """ import numpy as np from pymatgen.core.structure import Structure from pymatgen.core.lattice import Lattice from pymatgen.core.per...
mbkumar/pymatgen
pymatgen/io/atat.py
Python
mit
4,520
[ "CRYSTAL", "pymatgen" ]
1278661c46b512ba169fc3de450aef022b4c4c34462734be275b1b4f4f879260
############################# ## ## The SireMM library. ## ## This contains all of the classes that are used to ## provide a molecular mechanics forcefield (partial ## charges, LJ terms, bond, angle, dihedral terms, ## MM parameter database classes etc). It also ## contains all of the MM forcefields. ## import Sire.F...
michellab/Sire
wrapper/MM/__init__.py
Python
gpl-2.0
3,237
[ "Amber" ]
313f8bf5148f1707f2319d41b803545e70992071a34d1c34ea23753656f8fd11
#!/usr/bin/env python ######################################################################## # $HeadURL$ # File : dirac-configure # Author : Ricardo Graciani ######################################################################## """ Main script to write dirac.cfg for a new DIRAC installation and initial downl...
rajanandakumar/DIRAC
Core/scripts/dirac-configure.py
Python
gpl-3.0
18,495
[ "DIRAC" ]
4b7062c0869de6dd18dc3e7c5927815bc897caa74a7b6cbb19f3cb69410b8b8b
import ast import sys class RemoveObject(ast.NodeTransformer): def __call__(self, node): if sys.version_info < (3, 0): return node return self.visit(node) def visit_ClassDef(self, node): node.bases = [b for b in node.bases if not isinstance(b, ast.Name) or (isinstance(b, a...
listyque/TACTIC-Handler
thlib/side/python_minifier/transforms/remove_object_base.py
Python
epl-1.0
430
[ "VisIt" ]
9a15cef5d938b8b46bc57dc03a54dcac9cad1086915b790bff8476554c81d905
import ase from ase.utils.geometry import cut, stack from ase import io from ase import atoms # Read in the configurations substrate = ase.io.read('POSCAR.SnO.vasp',format='vasp') epilayer = ase.io.read('POSCAR.NiO.vasp',format='vasp') # Rotate the epilayer angle_of_rotation = 0.5 # The increment of rotation...
keeeto/Sodom
SodomStack.py
Python
gpl-3.0
751
[ "ASE", "VASP" ]
606d872079a2910be1fd6427c7952fdaff8c537735f3a28cbb8c30770804455a
#!/usr/bin/env python # pygeo - a distribution of tools for managing geophysical data # Copyright (C) 2011, 2012 Brendan Smithyman # This file is part of pygeo. # pygeo is free software: you can redistribute it and/or modify # it under the terms of the GNU Lesser General Public License as # published by the Free Sof...
bsmithyman/pygeo
util/fast2paraview.py
Python
gpl-3.0
2,005
[ "ParaView" ]
3af868fb57e24f76f5e7950a33a19bf7f5d531e505db107a0b6b6f3bb79110cd
#!/usr/bin/env python """ Auroral Phantom Generator # stationary vertical bar ./AuroraPhantom.py -t vertbar -n 1 """ import argparse import scipy.ndimage as nd import imageio from pathlib import Path import cvphantom import cvphantom.plots as cp if __name__ == "__main__": p = argparse.ArgumentParser(description=...
scienceopen/cv-phantom-gen
AuroraPhantom.py
Python
gpl-3.0
2,377
[ "Gaussian" ]
b3a49cba2cb3945f4844998ede0deafb9a59e165eb0f53c15cad5d2faa60467d
# -c # I/O check for ability to read & write PDB files in order and with atom names preserved # from glob import glob import traceback import threading import time from pymol import cmd import sys, os, os.path ent_dir = "pdb/*" ref_file = "tmp/ref.pdb" out_file = "tmp/out.pdb" cmp_file = "tmp/cmp.pdb" dif_fil...
gratefulfrog/lib
python/pymol/pymol_path/test/inp/B04.py
Python
gpl-2.0
2,041
[ "PyMOL" ]
a8eaab09c5b9cb8688512e3fcf49b76a4238c3790c087def3e413d15fa20e5f8
from ase.test import cli, require require('aims') # warning! parameters are not converged - only an illustration! cli("""ase-build -x bcc -a 3.6 Li | \ ase-run aims -s 0.3 -p \ kpts=1.5,xc=LDA,sc_accuracy_eev=5.e-2,relativistic=none,compute_analytical_stress=True,sc_accuracy_forces=5.e-2""")
grhawk/ASE
tools/ase/test/aims/aims_cmdline.py
Python
gpl-2.0
294
[ "ASE" ]
3e97c26f3159247af8d48ee11657bdb57c24c17f8485982c3ed43e24b99a1511
#!/usr/bin/env python # -*- coding: utf-8 -*- """Views tests for the OSF.""" from __future__ import absolute_import import datetime as dt import httplib as http import json import math import time import unittest import urllib import datetime import mock from nose.tools import * # noqa PEP8 asserts from modularodm...
jnayak1/osf.io
tests/test_views.py
Python
apache-2.0
185,117
[ "Brian" ]
3df18d9421d3cdef42b37ab0e740fde2a616085476e30854dbfba54897f80b87
import numpy as np from scipy.stats import bernoulli import random def generateWignerMatrix(matrix_size): matrix = np.zeros((matrix_size, matrix_size)) #Form a symmetric matrix newSize = (matrix_size*(matrix_size+1))/2 bern = bernoulli.rvs(0.5, size=newSize) #Get the random bernoulli variates for i in ...
krishnasripada/HighDimDataSet
Assignment1/problem22_bak.py
Python
gpl-2.0
1,775
[ "Gaussian" ]
33fd1409668c4572893853ff815a0129200f406d4971dda8da6a37f8486cff1b
# Copyright 2012 Nebula, Inc. # # Licensed under the Apache License, Version 2.0 (the "License"); you may # not use this file except in compliance with the License. You may obtain # a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agree...
maestro-hybrid-cloud/horizon
horizon/base.py
Python
apache-2.0
38,614
[ "VisIt" ]
a0b8cb8e4adb355ec89331221608d56517f4154b585263ad501e3560e4dd1233
# Copyright (c) Pymatgen Development Team. # Distributed under the terms of the MIT License. """ This module implements a MolecularOrbital class to represent band character in solids. Usefull for predicting PDOS character from structural information. """ from itertools import chain, combinations from pymatgen.core.c...
vorwerkc/pymatgen
pymatgen/core/molecular_orbitals.py
Python
mit
4,651
[ "CRYSTAL", "pymatgen" ]
d1f738316f7036b8ed3189e3dcd926f19b97d3aaea18f18bc56aee184ef73614
""" Copyright (C) 2014, Jaguar Land Rover This program is licensed under the terms and conditions of the Mozilla Public License, version 2.0. The full text of the Mozilla Public License is at https://www.mozilla.org/MPL/2.0/ Maintainer: Rudolf Streif (rstreif@jaguarlandrover.com) """ """ Initialize server package...
rstreif/rvi_backend
server/__init__.py
Python
mpl-2.0
1,031
[ "Jaguar" ]
53122925cdfabbd39645c6339c45d082dd46d7677dc403c21929ef744ea709eb
import numpy as np import scipy.special as sp import matplotlib.pyplot as plt # radius of the oberservation circle def NMLA_radius(omega,Rest=1): # Input: omega--frequency; Rest--estimate of the distance from source to observation point # # Output: the radius of the oberservation circle poly = [1,...
dinrker/MPM_NMLA
NMLA/NMLA.py
Python
mit
2,968
[ "Gaussian" ]
5105488e7569d376563ea88a3fd672402dd6aba8f5945d4e0c453a85a896ce64
# changes 2019 new output format # changes 2020 tube 7 is normalised to BM if ticked # Script control setup area # script info __script__.title = 'KKB Plot and Reduction 25.1.2016' __script__.version = '2.0' # 15.6.2017 Allow to reduce the detector range # 15.6. Throw out points below resoluti...
Gumtree/Kookaburra_scripts
Internal/KKB-Plot and Reduction_March2019_changeOutputFormat.py
Python
epl-1.0
65,928
[ "CRYSTAL" ]
c85fbf07e9ab924e3a294bd4d2bb167f6bb950338d468acb919da5dd5c296b88
## # Copyright 2013-2021 Ghent University # # This file is part of EasyBuild, # originally created by the HPC team of Ghent University (http://ugent.be/hpc/en), # with support of Ghent University (http://ugent.be/hpc), # the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be), # Flemish Research Foundation (F...
boegel/easybuild-easyblocks
easybuild/easyblocks/f/foldx.py
Python
gpl-2.0
3,065
[ "FoldX" ]
b2a57479f38f3586c4816658a5af1ffbab2a97035ee4116419ecb2b70233f3f9
# The Vision Egg: SphereMap # # Copyright (C) 2001-2004 Andrew Straw. # Copyright (C) 2005-2008 California Institute of Technology # # Author: Andrew Straw <astraw@users.sourceforge.net> # URL: <http://www.visionegg.org/> # # Distributed under the terms of the GNU Lesser General Public License # (LGPL). See LICENSE.TXT...
visionegg/visionegg
VisionEgg/SphereMap.py
Python
lgpl-2.1
56,058
[ "Gaussian" ]
a145bfc3dc6d36347b03d12065ab417ac04e6466cc4f3ba1e8ba259ce183be98
import argparse import sys from multiprocessing.spawn import freeze_support import logging from .version import __version__ def main(call_args=None): """ Main launcher function for the pipeline. :param call_args: optional argument string to be passed to execute the commands. Otherwise, the string wil...
lucventurini/mikado
Mikado/__main__.py
Python
lgpl-3.0
3,694
[ "BLAST" ]
139bdfe27f94c1ef2d1db8f932054894f596b4ea4700eddf67bfff87ee68518f
# -*- coding: utf-8 -*- # Generated by Django 1.11.20 on 2019-06-27 01:51 from __future__ import unicode_literals from django.db import migrations, models class Migration(migrations.Migration): dependencies = [ ('core', '0004_auto_20170502_0120'), ] operations = [ migrations.AlterField(...
BridgeCityBicycleCoop/workstand
core/migrations/0005_auto_20190627_0151.py
Python
mit
693
[ "VisIt" ]
50c225822d4b82ce0c655094774df703d629bead13841351a0d2731fc7553a2e
# Copyright 2012 by Wibowo Arindrarto. All rights reserved. # This code is part of the Biopython distribution and governed by its # license. Please see the LICENSE file that should have been included # as part of this package. """Bio.SearchIO parser for HMMER domain table output format.""" from itertools import cha...
Ambuj-UF/ConCat-1.0
src/Utils/Bio/SearchIO/HmmerIO/hmmer3_domtab.py
Python
gpl-2.0
12,634
[ "Biopython" ]
43065f9eae8171dfe5979948ee0f81d48a662221e8004b5e75cbbca44ddba045
from piston.handler import BaseHandler from emitters import * from piston.utils import rc from climatedata import models import inspect from slug import * import climatedata.models from climatedata.models import Archive from climatedata.models import ClimateModel from climatedata.models import Scenario from climatedata...
OpenSource-/OpenClimateGIS
src/openclimategis/api/handlers.py
Python
bsd-3-clause
12,016
[ "NetCDF" ]
dc05bd7f2b76f81c94f3b2ab4aad9d33a40f25b1ac0a0fccee70e2dc8a4f4e3f
#!/usr/bin/env python # -*- coding: UTF-8 -*- import os import re import webapp2 import jinja2 import logging from markupsafe import Markup, escape # https://pypi.python.org/pypi/MarkupSafe import parsers from google.appengine.ext import ndb from google.appengine.ext import blobstore from google.appengine.api impo...
twcctz500000/schemaorg
sdoapp.py
Python
apache-2.0
58,895
[ "VisIt" ]
207b6311e7754898c9b3249cb9c7b49aeaf0794fb1c42126d44f5875fffea9f9
# emacs: -*- mode: python; py-indent-offset: 4; indent-tabs-mode: nil -*- # vi: set ft=python sts=4 ts=4 sw=4 et: """ The main routine of this package that aims at performing the extraction of ROIs from multisubject dataset using the localization and activation strength of extracted regions. This has been published in...
bthirion/nipy
nipy/labs/spatial_models/bayesian_structural_analysis.py
Python
bsd-3-clause
14,826
[ "Gaussian" ]
fbb0b1801e392c2509207d9b65730bb38267e5eaeb4d8e56be9912b70d230083
tests = [("testExecs/testDepictor.exe", "", {}), ] longTests = [] if __name__ == '__main__': import sys from rdkit import TestRunner failed, tests = TestRunner.RunScript('test_list.py', 0, 1) sys.exit(len(failed))
rvianello/rdkit
Code/GraphMol/Depictor/test_list.py
Python
bsd-3-clause
224
[ "RDKit" ]
4f4e0a836b3c1a6b9545a9136e2fdd7695b2eb7620d8e000e0c8217c06df9994
""" Utilities for PDB2PQR Suite This module provides various utilities for the PDB2PQR suite to be imported into other Python scripts. ---------------------------- PDB2PQR -- An automated pipeline for the setup, execution, and analysis of Poisson-Boltzmann electrostatics calculations ...
MonZop/BioBlender
bin/pdb2pqr-1.6/src/utilities.py
Python
bsd-2-clause
12,031
[ "Amber", "CHARMM" ]
1a8ed507285b93f49808984a6909c629c216df95e4213bdef285f44304330980
#!/usr/bin/env python # Author: Jason Buenrostro, Stanford University # modified from plotV_vC.py (Alicia) # Will make a V-plot from bed regions ##### IMPORT MODULES ##### # import necessary for python import os import sys import numpy as np import re import pysam import matplotlib matplotlib.use('Agg') from multip...
buenrostrolab/proatac
proatac/bin/python/py3_bedCount.py
Python
mit
2,571
[ "pysam" ]
3efd69fdbd5a615aeb3f6b9e86556706032aba59484ffdd7df393ab862b7342e
# ---------------------------------------------------------------------- # Numenta Platform for Intelligent Computing (NuPIC) # Copyright (C) 2014-2015, Numenta, Inc. Unless you have an agreement # with Numenta, Inc., for a separate license for this software code, the # following terms and conditions apply: # # This p...
elkingtonmcb/nupic
src/algorithms/anomaly_likelihood.py
Python
agpl-3.0
25,045
[ "Gaussian" ]
3d1f4d0720430aecd8e03c65932297be96db6c44d4288e0548db6cd54cb36152
import sys from pyneuroml import pynml #################################################################### # Choose a LEMS/NeuroML2 file and run it with jNeuroML example_lems_file = "LEMS_NML2_Ex5_DetCell.xml" print("Running with jNeuroML...") results1 = pynml.run_lems_with_jneuroml( example_lems_file, nogui...
NeuroML/pyNeuroML
examples/run_jneuroml_plot_matplotlib.py
Python
lgpl-3.0
1,827
[ "NEURON" ]
dfe8474ee9a4278c2905e76866b3392580469367ab96ba4ce601f4a3ee025f19
# -*- coding: utf-8 -*- # # network.py # # This file is part of NEST. # # Copyright (C) 2004 The NEST Initiative # # NEST is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 2 of the License, or # (...
heplesser/nest-simulator
pynest/examples/Potjans_2014/network.py
Python
gpl-2.0
21,146
[ "NEURON" ]
e49e3611c2540400d7a1c8a5c0cbbdea0cc3b6c0271b9318e2af1a927ff74900
# -*- coding: utf-8 -*- """ \mainpage Thoth – Scanning Probe Microscopy (SPM) Analysis Tools Thoth is a SPM data analysis tools handling 1d, 2d and 3d data types. It is based on Guidata and Guiqwt (Qt based) for the GUI. Thoth is written in order to be able to use scripted analysis on large bunch of ...
fbianco/thoth
thoth.py
Python
gpl-3.0
21,553
[ "Gaussian" ]
61a9e8a887b06f17c4f0b4bf17f06406afd764b0fecea3f44777b04bcefc38ff
# This script processes MIMIC-III dataset and builds longitudinal diagnosis records for patients with at least two visits. # The output data are cPickled, and suitable for training Doctor AI or RETAIN # Written by Edward Choi (mp2893@gatech.edu) # Usage: Put this script to the foler where MIMIC-III CSV files are locate...
mp2893/retain
process_mimic.py
Python
bsd-3-clause
5,376
[ "VisIt" ]
0569b4ae922779f434e76b92b3b6b6f8968d1ab6d46b4833f9c296d514c5e441
# $Id$ # # Copyright (C) 2004-2006 Rational Discovery LLC # # @@ All Rights Reserved @@ # This file is part of the RDKit. # The contents are covered by the terms of the BSD license # which is included in the file license.txt, found at the root # of the RDKit source tree. # from rdkit import rdBase from rdkit.D...
bp-kelley/rdkit
rdkit/DataStructs/__init__.py
Python
bsd-3-clause
1,628
[ "RDKit" ]
a54aae192708ece560df9e6c8aba736720dc06f4500c17f70cc8cc9d8dd6d64e
#!/usr/bin/env python """ print DCommands session environment variables """ import os import DIRAC from COMDIRAC.Interfaces import critical from COMDIRAC.Interfaces import DSession if __name__ == "__main__": import sys from DIRAC.Core.Base import Script Script.setUsageMessage( '\n'.join( [ __doc__.split( '...
pigay/COMDIRAC
Interfaces/scripts/dgetenv.py
Python
gpl-3.0
1,447
[ "DIRAC" ]
3c1506d096859192397734773a15d02c002b17c3fd6df2296bd0d154be33f5b8
# Hidden Markov Models # # Author: Ron Weiss <ronweiss@gmail.com> """ The :mod:`sklearn.hmm` module implements hidden Markov models. **Warning:** :mod:`sklearn.hmm` is orphaned, undocumented and has known numerical stability issues. If nobody volunteers to write documentation and make it more stable, this module will...
cdegroc/scikit-learn
sklearn/hmm.py
Python
bsd-3-clause
40,928
[ "Gaussian" ]
150ec840f23677b37f81f8982d95a0011f344a223a682f7ae534b0da4f0a8786
# Copyright 2013-2016 Tom Eulenfeld, MIT license """ obspyh5 ======= HDF5 write/read support for obspy --------------------------------- Welcome! Writes and reads ObsPy streams to/from HDF5 files. Stats attributes are preserved if they are numbers, strings, UTCDateTime objects or numpy arrays. Its best used as a plug...
trichter/obspyh5
obspyh5.py
Python
mit
10,485
[ "VisIt" ]
c3074f01e43910a0702bfc51debe3f16244b3fb5a37383233c4967d51af0f8f2
# cython: infer_types=True # # Tree visitor and transform framework # from __future__ import absolute_import, print_function import sys import inspect from . import TypeSlots from . import Builtin from . import Nodes from . import ExprNodes from . import Errors from . import DebugFlags from . import Future impor...
poojavade/Genomics_Docker
Dockerfiles/gedlab-khmer-filter-abund/pymodules/python2.7/lib/python/Cython/Compiler/Visitor.py
Python
apache-2.0
28,932
[ "VisIt" ]
2fc40933fda1ab9f2819e79278828d070788a47ff29d81561e1209a15a826856
# # Copyright (C) 2014-2022 S[&]T, The Netherlands. # from __future__ import absolute_import, division, print_function from muninn._compat import string_types as basestring from muninn.schema import * from muninn.visitor import TypeVisitor class _ConfigParser(TypeVisitor): def visit(self, type, value): ...
stcorp/muninn
muninn/config.py
Python
bsd-3-clause
2,744
[ "VisIt" ]
fa0e4be6fdfabc376f6afb6e13f0ddbebc530d62b69089a42d21100dc2da8e04
#!/usr/bin/python # -*- coding: utf-8 -*- """ Created on Mon Nov 9 10:44:56 2015 @author: amminex """ from yade import plot, pack, qt, export, ymport#, vtk #,utils from yade.pack import * import numpy as np #from yade import heat_ as heat from yade import heat2 as heat import os O.materials.append(FrictMat(young=...
bcharlas/mytrunk
examples/thermalFlowEngine/02-trial_Heat_python_c.py
Python
gpl-2.0
2,936
[ "VTK" ]
ba43a32885654ce1d82d3937fc3a2347a275e2738158605cda25d03fbf1160d6
#!/usr/bin/python # -*- coding: iso-8859-1 -*- """Use VTK to display an HMatrix graphically. """ import logging import optparse import sys import vtk import random from hmat_json_parser import * from vtk_utils import * def badLeaves(hmat): """Return a list of big, badly-compressed Rk leaves. """ # leav...
BenoitLBen/runtime
tools/display_tree.py
Python
mit
9,511
[ "VTK" ]
b1481bb3c90da16a92a7eba33350157987233e2d79fd5a2332694b4f2880259e
# # @BEGIN LICENSE # # Psi4: an open-source quantum chemistry software package # # Copyright (c) 2007-2016 The Psi4 Developers. # # The copyrights for code used from other parties are included in # the corresponding files. # # This program is free software; you can redistribute it and/or modify # it under the terms of ...
kannon92/psi4
psi4/share/psi4/databases/RSE42.py
Python
gpl-2.0
77,132
[ "Psi4" ]
84a86a5e1f88f62200c2a117992660978e3bf90e9265bed0c6ff8e1da0f47b9c
""" Utilities to execute one or more functions with a given proxy. :func:`executeWithUserProxy` decorator example usage:: @executeWithUserProxy def testFcn(x, i, kw='qwerty'): print "args", x, i print "kwargs", kw print os.environ.get('X509_USER_PROXY') return S_OK() ... result = testFcn( 1...
chaen/DIRAC
Core/Utilities/Proxy.py
Python
gpl-3.0
10,067
[ "DIRAC" ]
827ca297fb03c86a819e513d941a8c690ed1eca05d2befeaadac0ea14d9fb23b
#!/usr/bin/env python import sys import os import getopt import numpy as np import lcg import time import subprocess as sub class ColorFactory: RED = '\033[91m' GREEN = '\033[92m' BLUE = '\033[94m' YELLOW = '\033[93m' ENDC = '\033[0m' def __init__(self): pass def __color__(self, co...
danielelinaro/dynclamp
python/lcg/correlations.py
Python
gpl-3.0
19,107
[ "Gaussian" ]
451ef043da9a190a1f6afdb8c0aeb3eecaf0cf3d14b75dca141a2d13576ce8e6
""" A module for finding context genes associated with bacteriocins using a training dataset and blast Output 1. bacteriocin ID 2. organism 3. bacteriocin start 4. bacteriocin end 5. bacteriocin strand 6. annotated gene organism 7. annotated gene locus 8. annotated gene protein id 9. annotated gene s...
idoerg/BOA
src/genome/context_gene.py
Python
gpl-3.0
5,910
[ "BLAST" ]
0aa0ff8bd714201fb4b2c962536d7421668171626b1c0bba49ef0d84e29f923c
#!/usr/bin/env python # # Copyright (c) 2016 Matt Davis, <mdavis@ansible.com> # Chris Houseknecht, <house@redhat.com> # # This file is part of Ansible # # Ansible is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free ...
GustavoHennig/ansible
contrib/inventory/azure_rm.py
Python
gpl-3.0
32,676
[ "Galaxy" ]
ac3a8bfbe2af450d131de488046eaa6b6f52b075266ff3d3b6a79288915619cc
# -*- coding: utf-8 -*- # # Copyright (c) 2016, the cclib development team # # This file is part of cclib (http://cclib.github.io) and is distributed under # the terms of the BSD 3-Clause License. """Test logfiles with core electron data in cclib""" import os import unittest import numpy from cclib.parser.utils imp...
Schamnad/cclib
test/data/testCore.py
Python
bsd-3-clause
1,500
[ "ADF", "cclib" ]
2e02c4d7ce19c9d13733dabc588b2e6bc52e3048f0b13f2d6a390e45a5278003
# -*- coding: utf-8 -*- # Licensed under a 3-clause BSD style license - see LICENSE.rst """ Tests for the SkyCoord class. Note that there are also SkyCoord tests in test_api_ape5.py """ from __future__ import (absolute_import, division, print_function, unicode_literals) import copy import n...
AustereCuriosity/astropy
astropy/coordinates/tests/test_sky_coord.py
Python
bsd-3-clause
51,951
[ "Galaxy" ]
2b0fa11e406cf3f0fb3471caf2760ed8f4c69221442fd72273b33b116b0f0869
from __future__ import absolute_import input_name = '../examples/navier_stokes/stokes_slip_bc.py' output_name = 'test_stokes_slip_bc.vtk' from tests_basic import TestInput class Test(TestInput): pass
vlukes/sfepy
tests/test_input_stokes_slip_bc.py
Python
bsd-3-clause
205
[ "VTK" ]
f1db94df23f9db72fec43cbee15e03a9163b7051c61a64e044d3eb060cfc9e36
from __future__ import unicode_literals import base64 import datetime import hashlib import json import netrc import os import re import socket import sys import time import xml.etree.ElementTree from ..compat import ( compat_cookiejar, compat_HTTPError, compat_http_client, compat_urllib_error, co...
xydinesh/youtube-dl
youtube_dl/extractor/common.py
Python
unlicense
49,261
[ "VisIt" ]
f5a7cd27fd82ee626dd502e3255e270a5d63ac55dcfe83f2d268f778f8f403aa
"""Smooth model maps with Gaussian kernels of HERA specs""" from __future__ import print_function import argparse from multiprocessing import Pool, Manager import numpy as np from astropy import constants as const from astropy.io import fits from archive.modules.convolution import convolve_gaussian2d from opstats im...
piyanatk/sim
scripts/archive/gaussian_smooth_hera.py
Python
mit
4,057
[ "Gaussian" ]
c857147d203f8431bef26d683b3b28f25077c640a08bbc6e5f5626d936df285a
# vim: ft=python fileencoding=utf-8 sts=4 sw=4 et: # Copyright 2015-2016 lamarpavel # # This file is part of qutebrowser. # # qutebrowser is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of th...
flv0/qutebrowser
tests/unit/browser/test_cache.py
Python
gpl-3.0
13,028
[ "VisIt" ]
d002be3edbcace8217083f4af25f348af70c5315c91e12467fce6f917a58a576
#!/usr/bin/env python # ----------------------------------------------------------------------------- # Copyright (c) 2013, The Qiita Development Team. # # Distributed under the terms of the BSD 3-clause License. # # The full license is in the file LICENSE, distributed with this software. # ---------------------------...
wasade/qiita
setup.py
Python
bsd-3-clause
3,898
[ "scikit-bio" ]
96a2b98e0b545d1f58f907012f251e02c6ee88fdb021765dcf12f84f628dfb85
"""Test the dirac-transformation-replication script and helper""" import unittest from mock import MagicMock as Mock, patch from DIRAC import S_OK, S_ERROR from DIRAC.TransformationSystem.Utilities.ReplicationTransformation import createDataTransformation from DIRAC.TransformationSystem.Utilities.ReplicationCLIParam...
DIRACGrid/DIRAC
src/DIRAC/TransformationSystem/test/Test_replicationTransformation.py
Python
gpl-3.0
10,827
[ "DIRAC" ]
e314cb193d704bde7c56a299d7e26274961974aafabfcd5a22b60b3d28848567
#!/usr/bin/env python3 from octopus.server.DBInterface import DBInterface projectName = 'coreutils.tar.gz' query = "queryNodeIndex('type:Function').name" db = DBInterface() db.connectToDatabase(projectName) result = db.runGremlinQuery(query) for x in result: print(x)
octopus-platform/joern
python/examples/dummy.py
Python
lgpl-3.0
276
[ "Octopus" ]
84f1725a502755a9f640f4dedc1e145b0d5501b76427c38bb89a571879d683e2
# Natural Language Toolkit: Feature Structures # # Copyright (C) 2001-2017 NLTK Project # Author: Edward Loper <edloper@gmail.com>, # Rob Speer, # Steven Bird <stevenbird1@gmail.com> # URL: <http://nltk.sourceforge.net> # For license information, see LICENSE.TXT """ Basic data classes for representing ...
sdoran35/hate-to-hugs
venv/lib/python3.6/site-packages/nltk/featstruct.py
Python
mit
102,182
[ "VisIt" ]
fec797877a43f5da531104d11c7d4dbf477a91bbeb0162f0b88126a397ebe382
#!/usr/bin/env python from __future__ import absolute_import, division, print_function # ---------------------------------------------------------------------------- # Copyright (c) 2013--, scikit-bio development team. # # Distributed under the terms of the Modified BSD License. # # The full license is in the file COP...
JWDebelius/scikit-bio
skbio/draw/tests/test_distributions.py
Python
bsd-3-clause
28,920
[ "scikit-bio" ]
0d01ebee7aa6f62e32d3721091c61f062dbf991c48a4eb040600992060fc9b41
#!/usr/bin/python # -*- coding: UTF-8 -*- __author__ = "firesun" __license__ = "GPL" from selenium import webdriver import requests import os import time from pyvirtualdisplay import Display display = Display(visible=0, size=(800,800)) display.start() while True: try: r = requests.get('A url wher...
firesunCN/My_CTF_Challenges
bctf_2017/diary/bot/bot.py
Python
gpl-3.0
2,410
[ "VisIt" ]
3c7c25ab50bf303a8e4bbe0a11579e2f5c72acb46fe3aa5d499953bb066813a3
#!/usr/bin/env python import os import logging import argparse import subprocess logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") script_dir = os.path.dirname(os.path.realpath(__file__)) root_dir = os.path.join(script_dir, "../") def main(): parser = cre...
teanet/Nazabore
Script/bootstrap.py
Python
mit
1,545
[ "VisIt" ]
c56668eb50b2cb1bf64e8907f460c985845d5bb5f292fb128920f090d9ec59b4
""" Tests for Coulomb matrix calculation. """ import numpy as np import unittest from rdkit import Chem from vs_utils.features import coulomb_matrices as cm from vs_utils.utils.rdkit_utils import conformers class TestCoulombMatrix(unittest.TestCase): """ Tests for CoulombMatrix. """ def setUp(self):...
rbharath/vs-utils
vs_utils/features/tests/test_coulomb_matrices.py
Python
gpl-3.0
2,130
[ "RDKit" ]
3896a8e09c3157b6b10a5ae6c4ff5b35d83dc82b436e57704feb5c779de7084b
# -*- coding: utf-8 -*- # vi:si:et:sw=4:sts=4:ts=4 ## ## Copyright (C) 2009-2013 Async Open Source <http://www.async.com.br> ## All rights reserved ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Softw...
andrebellafronte/stoq
stoqlib/domain/production.py
Python
gpl-2.0
25,759
[ "VisIt" ]
30e21c7df8787975e072dbb5ad5335a7a3585656e4aa76ba81195813c3fef21b
########################################################################### # # This program is part of Zenoss Core, an open source monitoring platform. # Copyright (C) 2008-2010, Zenoss Inc. # # This program is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License ...
NetNow/wmi-samba
pysamba/ndr.py
Python
gpl-2.0
821
[ "VisIt" ]
9c39041e16fd4cffadae77051e0cd494f35da77353f81fd01e1f7ac89f04ddd9
#!/usr/bin/env python3 """ 1.3-finalize_assignments.py This script parses the BLAST output from 1.1-blast-V_assignment.py and 1.2-blast_J.py. Sequences with successful assignments are output into fasta files and a master table is created summarizing the properties of all input sequences. Usage: 1....
scharch/SONAR
annotate/1.3-finalize_assignments.py
Python
gpl-3.0
16,043
[ "BLAST" ]
f94e4246f02ddf40c351a1e1bc37d84495436ef1fb3a019098f42abe0aa1c48f
#! /usr/bin/python import sys import time import os import traceback import argparse from biokbase.probabilistic_annotation.DataParser import DataParser from biokbase.probabilistic_annotation.Helpers import get_config, now from biokbase.probabilistic_annotation.DataExtractor import * desc1 = ''' NAME pa-gendata...
kbase/probabilistic_annotation
scripts/pa-gendata.py
Python
mit
10,215
[ "BLAST" ]
19b35246d06a7a4bc9bf2fb1e1d5f22feb2a64f75e72bc605e6b2308150e59c2
#! /usr/bin/python # -*- coding: utf-8 -*- # import funkcí z jiného adresáře import sys import os.path import numpy as np # from scipy import signal import matplotlib.pyplot as plt # import skimage.exposure as skexp path_to_script = os.path.dirname(os.path.abspath(__file__)) sys.path.append(os.path.join(path_to_scrip...
mjirik/lisa
lisa/lesions.py
Python
bsd-3-clause
20,631
[ "Mayavi" ]
bd719b0760662dbe81252b3d4fbb0590408276c57a73b8e9e9be706d36eb7477
# -*- coding: UTF-8 -*- ## Copyright 2011-2013 Luc Saffre ## This file is part of the Lino project. ## Lino is free software; you can redistribute it and/or modify ## it under the terms of the GNU General Public License as published by ## the Free Software Foundation; either version 3 of the License, or ## (at your op...
MaxTyutyunnikov/lino
lino/modlib/cal/workflows/__init__.py
Python
gpl-3.0
4,199
[ "VisIt" ]
b024e9cfdd3f4b53554b3a6f094ef736be3d002ba121dfb753ee9b9177e2f19e
#!/usr/bin/env python ################################################## ## DEPENDENCIES import sys import os import os.path try: import builtins as builtin except ImportError: import __builtin__ as builtin from os.path import getmtime, exists import time import types from Cheetah.Version import MinCompatib...
pli3/e2-openwbif
plugin/controllers/views/web/tvbrowser.py
Python
gpl-2.0
5,168
[ "VisIt" ]
b3a8b89fe80e35e041c6b7f33aab93811cc8fe5e14adc89bce8a71b64892fed7
from interspike_interval import * from numpy import * from matplotlib.pyplot import * from numpy.random import randint from matplotlib import rcParams from scipy.io import savemat, loadmat from switch import * import UnrecognizedFormatError class ISIpy(object): #Constructor begins ---------------------------------...
mac389/brainpy
lib/analysis/ISI/ISIpy.py
Python
gpl-3.0
5,276
[ "Brian", "NEURON" ]
c5cf32aa39337eea2df785c7891ac1a6ef5219b94f69049f35ab740fa56d3c66
""" Retrieve radar data from the NASA and plot a view of the Grand Canyon landscape. We cannot display the whole data, as it would be too big. To display more, see the canyon decimation example. This example is interesting as it shows how numpy can be used to load and crop data completly foreign to Mayavi. """ # Auth...
liulion/mayavi
examples/mayavi/mlab/canyon.py
Python
bsd-3-clause
1,774
[ "Mayavi" ]
e8eeab3f6c873d097bf73df503dfb230d3ce721a0622d26d8489da5376b1e1ff
#!/usr/bin/env python """This defines data processing and configuration helper functions. """ from __future__ import absolute_import from __future__ import division from __future__ import print_function import numpy as np # Defins constant variables UNK_TOKEN = '<UNK>' EOS_TOKEN = '<EOS>' PAD_TOKEN = '<PAD>' GO_T...
hao-cheng/factored_neural
factored_neural/model/helper.py
Python
apache-2.0
5,825
[ "Gaussian" ]
223d8de29127704dcc1bfafa6561e02236df6efb498723c2d71bbaac498ffb4d
"""Generate the yearly PRISM file to hold our data """ import datetime import sys import os import numpy as np from pyiem import prism from pyiem.util import ncopen, logger LOG = logger() def init_year(ts): """ Create a new NetCDF file for a year of our specification! """ fn = "/mesonet/data/prism/...
akrherz/iem
scripts/prism/init_daily.py
Python
mit
2,835
[ "NetCDF" ]
11c61cd5920b49949f125c9c0e46358ba57692ca0c289536f85d29df4d247714
# -*- coding: utf-8 -*- # HORTON: Helpful Open-source Research TOol for N-fermion systems. # Copyright (C) 2011-2015 The HORTON Development Team # # This file is part of HORTON. # # HORTON is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by th...
eustislab/horton
horton/io/cube.py
Python
gpl-3.0
5,382
[ "Gaussian" ]
fe520e35d260384df222558283f6da9cf5dc502b8813968114609b754214bd01
# FreeCAD init script of the Fem module # (c) 2001 Juergen Riegel # *************************************************************************** # * (c) Juergen Riegel (juergen.riegel@web.de) 2002 * # * * # * This fi...
wood-galaxy/FreeCAD
src/Mod/Fem/Init.py
Python
lgpl-2.1
2,615
[ "VTK" ]
05b40eaa09b07090e4e068a6e7cbc0c37b7fdb2d6837a7b339ad842a174590b3
#!/usr/bin/env python # # Author: Qiming Sun <osirpt.sun@gmail.com> # ''' Converion between HF object and DFT (KS) object. The SCF energy and SCF wavefunction are not changed during conversion. ''' from pyscf import gto mol = gto.M( atom = ''' O 0 0 0 H 0 -.757 .587 H 0 .757 .587''', basis = '6-31...
gkc1000/pyscf
examples/scf/33-convert_to_dft.py
Python
apache-2.0
597
[ "PySCF" ]
1e1ca1f80ce3d8dad1ce98689d006f38add61ede54727ac6ab0529ee8b581f6a
# -*- coding: utf-8 -*- # TODO: Port to pytest # PEP8 asserts from copy import deepcopy import httplib as http import time import mock import pytest from nose.tools import * # noqa from tests.base import OsfTestCase, fake from osf_tests.factories import ( UserFactory, NodeFactory, ProjectFactory, AuthUserF...
mluo613/osf.io
addons/wiki/tests/test_wiki.py
Python
apache-2.0
59,479
[ "VisIt" ]
8ca76bb08b545f2f6b838fbed9bba51f9c4a16ba580f16c1f072b730f52688a4
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other # Spack Project Developers. See the top-level COPYRIGHT file for details. # # SPDX-License-Identifier: (Apache-2.0 OR MIT) from spack import * class RCategory(RPackage): """Category Analysis. A collection of tools for performing ca...
iulian787/spack
var/spack/repos/builtin/packages/r-category/package.py
Python
lgpl-2.1
1,381
[ "Bioconductor" ]
89638fabad82a0e042813fd1c22415ad40c5ae7367edee850fa5decbe62540ec
__RCSID__ = "$Id$" from DIRAC import gConfig, S_OK, gLogger from DIRAC.AccountingSystem.DB.AccountingDB import AccountingDB from DIRAC.AccountingSystem.private.TypeLoader import TypeLoader class MultiAccountingDB( object ): def __init__( self, csPath, readOnly = False ): self.__csPath = csPath self.__readO...
Andrew-McNab-UK/DIRAC
AccountingSystem/DB/MultiAccountingDB.py
Python
gpl-3.0
3,414
[ "DIRAC" ]
2a36098c058d5148dc323a106b9a978955cbf64f4c85211b8421bea9b84e1895
import math import numpy as np import random import matplotlib.pyplot as plt from pylab import * def initialize(population, minmax): minmax_diff = minmax[1] - minmax[0] values = [round(x) for x in np.random.ranf(population) * minmax_diff - minmax[1]] steps = [float("%.2f" % x) ...
VictorRodriguez/personal
GP_tutorial/homework3/common.py
Python
apache-2.0
954
[ "Gaussian" ]
9246f5c6d996bc0a73c3e3f782534ff0e45d7688feb70f65617fccf16472ff7b