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"""Probit regression class and diagnostics.""" __author__ = "Luc Anselin luc.anselin@asu.edu, Pedro V. Amaral pedro.amaral@asu.edu" import numpy as np import numpy.linalg as la import scipy.optimize as op from scipy.stats import norm, chisqprob import scipy.sparse as SP import user_output as USER import sum...
pastephens/pysal
pysal/spreg/probit.py
Python
bsd-3-clause
34,383
[ "COLUMBUS" ]
01072466a3b3bf22f38f5cd735b17aae45ac0836086d320e99a68ac767d66be0
# -*- 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. """Building the density matrix from data parsed by cclib.""" import logging import random import numpy fr...
Schamnad/cclib
src/cclib/method/density.py
Python
bsd-3-clause
2,968
[ "cclib" ]
c4fcb2b7651d2f0d717b056513db8ce3e50bb5c4048ccb57a343c4ee78148369
import numpy as np def collapse(j, data): """Collapses samples into a single row""" uniques = np.unique(j) return uniques, np.array([data[j == u].sum() for u in uniques]) def nearest(coords, shape, **kwargs): valid = ~(np.isnan(coords).all(1)) valid = np.logical_and(valid, np.logical_and(coords[:,...
gallantlab/pycortex
cortex/mapper/samplers.py
Python
bsd-2-clause
3,673
[ "Gaussian" ]
7f530ccfed5877222fe93158d9119cfc60ac12c168f15aa404954e8d11458208
#!/usr/bin/env python # # Appcelerator Titanium Module Packager # # import os, subprocess, sys, glob, string import zipfile from datetime import date cwd = os.path.abspath(os.path.dirname(sys._getframe(0).f_code.co_filename)) os.chdir(cwd) required_module_keys = ['name','version','moduleid','description','copyright','...
joseandro/TitaniumiOSUniqueIDs
build.py
Python
mit
6,810
[ "VisIt" ]
be35b7771e10ac8e10cdd4910abfc638f78e654755bf87974ee906e59204a9ba
""" This file is a mess, it is a merge of random stuff that is in galaxy.util and stuff that was in lwr.util. This should be reworked to only contain stuff in galaxy.util and the rest should be moved into galaxy.util.lwr_io or something like that. """ import os import platform import stat try: import grp except Imp...
jmchilton/lwr
galaxy/util/__init__.py
Python
apache-2.0
5,762
[ "Galaxy" ]
7ece96b2417df56404c1cc7305890160453cb152d282cee42be1ee04a1dac995
#!/usr/bin/env python from __future__ import absolute_import #---------------------------------------------------------------------- # Copyright (c) 2012-2015 Raytheon BBN Technologies # # Permission is hereby granted, free of charge, to any person obtaining # a copy of this software and/or hardware specification (th...
plantigrade/geni-tools
src/gcf/omnilib/amhandler.py
Python
mit
362,512
[ "ORCA" ]
d6d199e1d17955bbb02f6804b779485c37e0b6189de6e4e44e15161dae2c8987
""" :mod: SRM2Storage ================= .. module: python :synopsis: SRM v2 interface to StorageElement """ # # imports import os import re import time import errno from types import StringType, StringTypes, ListType, IntType from stat import S_ISREG, S_ISDIR, S_IMODE, ST_MODE, ST_SIZE # # from DIRAC from ...
sposs/DIRAC
Resources/Storage/SRM2Storage.py
Python
gpl-3.0
88,519
[ "DIRAC" ]
05e874c4b0313a203d6308f5b80455263da86646797ba22af8fee7eb9493cd20
""" This module contains the CharmmMatcher class. It is used to apply atom names from known topologies to the molecule by using a graph-based representation of each molecule. Author: Robin Betz Copyright (C) 2019 Robin Betz """ # This program is free software; you can redistribute it and/or modify it under # th...
Eigenstate/dabble
dabble/param/charmmmatcher.py
Python
gpl-2.0
26,364
[ "CHARMM", "VMD" ]
e22e062d448ffb0f4f1ca42b052dc465d025fbd354aaa1b2ae8d491c948a4e12
# Copyright (C) 2012,2013 # Max Planck Institute for Polymer Research # Copyright (C) 2008,2009,2010,2011 # Max-Planck-Institute for Polymer Research & Fraunhofer SCAI # # This file is part of ESPResSo++. # # ESPResSo++ is free software: you can redistribute it and/or modify # it under the terms of t...
BackupTheBerlios/espressopp
src/ParticleAccess.py
Python
gpl-3.0
1,591
[ "ESPResSo" ]
b8cca7e1ba34af30697c2082753d807a53b77315ef7646916d1e851cae731eca
from __future__ import absolute_import from __future__ import division from six import text_type from typing import Any, Dict, List, Tuple, Optional, Sequence, Callable, Union from django.db import connection from django.db.models.query import QuerySet from django.template import RequestContext, loader from django.cor...
umkay/zulip
analytics/views.py
Python
apache-2.0
28,114
[ "VisIt" ]
369731c1ffecc0cc1d7d9fc7117465bcf78f928c627c211bc97b3ca1bf9d7afd
from data import * import numpy as np import sys, math """ fix_image_flags.py - reads in LAMMPS data file - looks for bonds that span periodic boundaries - adds image flags - writes new LAMMPS data file note: - completely ignores existing image flags - assumes 'atom_style full' - r...
musab-k/fix-image-flags
fix_image_flags.py
Python
mit
3,997
[ "LAMMPS" ]
074b013615c1204d705bf5c2684729cb9d08ae764a0fe571412f41cf24432e41
from __future__ import division, print_function, absolute_import import numpy as np from numpy.dual import eig from scipy.misc import comb from scipy import linspace, pi, exp from scipy.signal import convolve __all__ = ['daub', 'qmf', 'cascade', 'morlet', 'ricker', 'cwt'] def daub(p): """ The coefficients f...
Universal-Model-Converter/UMC3.0a
data/Python/x86/Lib/site-packages/scipy/signal/wavelets.py
Python
mit
10,266
[ "Gaussian" ]
91387ceb7aa672db763418a8658ad4ee8325296d3c00be34b700f9a04471ada1
#!/usr/bin/env python2 # Copyright (C) 2015-2017(H) # Max Planck Institute for Polymer Research # # 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, eit...
kkreis/espressopp
examples/local_pressure_tensor/local_pressure_tensor.py
Python
gpl-3.0
6,109
[ "ESPResSo" ]
8ed33e805b06f59a174326cf840299f307f24c98398a1129b4cb4c7f05073b69
""" ex20170209_SIMEX1.py Build Model SIMEX from Godley & Lavoie (Chapter 3, section 3.7.1. Uses the model builder from the sfc_models.gl_book sub-package. Copyright 2017 Brian Romanchuk Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. Y...
brianr747/SFC_models
sfc_models/examples/scripts/intro_5_04_SIMEX1.py
Python
apache-2.0
2,355
[ "Brian" ]
3115292d57794d894844f40d824214b730b7c5d344fc546f6894a867bb93971c
import unittest, logging from pyquante2 import molecule, rhf, uhf, rohf, cuhf, h2, h2o, lih, li, oh, ch4, basisset from pyquante2.ints.integrals import libint_twoe_integrals, twoe_integrals_compressed from pyquante2.geo.molecule import read_xyz from pyquante2.scf.iterators import SCFIterator, AveragingIterator, USCFIte...
Konjkov/pyquante2
tests/test_scf.py
Python
bsd-3-clause
11,974
[ "NWChem" ]
c7fc040a386fca983725821e03d9c0423bc4711eebb6796074821ba24c945d93
# coding: utf-8 # Copyright (c) Pymatgen Development Team. # Distributed under the terms of the MIT License. import unittest from pymatgen.util.testing import PymatgenTest from pymatgen.analysis.defects.generators import VacancyGenerator, \ SubstitutionGenerator, InterstitialGenerator, VoronoiInterstitialGenerat...
gVallverdu/pymatgen
pymatgen/analysis/defects/tests/test_generators.py
Python
mit
5,141
[ "pymatgen" ]
75a0ff9ba078c4660ce49389a564e9869f71784e090b332a54cf022b70f3df73
#!/usr/bin/env python3 from setuptools import setup, find_packages setup( name='chronoplot', version='0.1.0', description='Timeline maker.', long_description='', keywords='', url='https://github.com/darkfeline/chronoplot', author='Allen Li', author_email='darkfeline@felesatra.moe', ...
darkfeline/chronoplot
setup.py
Python
gpl-3.0
786
[ "MOE" ]
efe831c2a9c06911ba43e12a608f4fa038610b6bf23237e8e8b0acb6bcb9c189
""" sentry.web.frontend.accounts ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ :copyright: (c) 2012 by the Sentry Team, see AUTHORS for more details. :license: BSD, see LICENSE for more details. """ from __future__ import absolute_import import logging from functools import partial, update_wrapper import six from django.conf import...
gencer/sentry
src/sentry/web/frontend/accounts.py
Python
bsd-3-clause
21,398
[ "VisIt" ]
a600dcbddfc84c579130136d3bbb69d14d980c5522d3c4e8376d97459aeddb30
# 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 agreed to in writing, software # distributed under t...
briancurtin/rackspace-sdk-plugin
rackspace/tests/unit/test_connection.py
Python
apache-2.0
2,699
[ "Brian" ]
42e152a84315dbdb8d7f194770dabf0d33a88abbbf8cc82558754ce2bd9fd582
## # Copyright 2009-2020 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...
IGB-UIUC/easybuild
easyblocks/trinity.py
Python
gpl-3.0
14,491
[ "BWA" ]
9988d74e32c9a74e58f480c0b25cf9a222ba6ffed4a3188237704eae6f3e0b92
# This file is part of PyEMMA. # # Copyright (c) 2014-2017 Computational Molecular Biology Group, Freie Universitaet Berlin (GER) # # PyEMMA 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 Software Foundation, either versi...
markovmodel/PyEMMA
pyemma/_base/serialization/pickle_extensions.py
Python
lgpl-3.0
5,874
[ "MDTraj" ]
8b0d49335359acbaf15edda756ce4b0bad9620de367c36e56c9c3ca828c616cc
# encoding=utf-8 # Created by xupingmao on 2017/04/16 # @modified 2022/03/08 22:18:33 # @filename dao.py """资料的DAO操作集合 DAO层只做最基础的数据库交互,不做权限校验(空校验要做),业务状态检查之类的工作 一些表的说明 note_full:<note_id> = 笔记的内容,包含一些属性(部分属性比如访问时间、访问次数不是实时更新的) note_index:<note_id> = 笔记索引,不包含内容 note_tiny:<user>:<note_id> ...
xupingmao/xnote
handlers/note/dao.py
Python
gpl-3.0
47,559
[ "VisIt" ]
c5c3cd956517342e1660d591e558bc6400df7d5b6bb8caa739d5f1c354ab15ab
from __future__ import division import numpy as np import paraBEM from paraBEM.pan2d import doublet_2_0, doublet_2_0_v, source_2_0, source_2_0_v from paraBEM.vtk_export import VtkWriter from paraBEM.utils import check_path p1 = paraBEM.PanelVector2(-1, -10) p2 = paraBEM.PanelVector2(0, -10) p3 = paraBEM.PanelVector2(1...
looooo/paraBEM
examples/vtk/vtk_heat_test.py
Python
gpl-3.0
3,051
[ "VTK" ]
15e0da7a6d8938770460bb02bb371bb292c7fde0572b5d72e33c8fb6fc62a732
from pathlib import Path from os import chdir import unittest from math import sqrt from nipype.interfaces.base import CommandLine from qipype.commands import NewImage, Diff, ZShim from qipype.fitting import ASL, ASE, ASESim, ASEDBV, ASEDBVSim vb = True CommandLine.terminal_output = 'allatonce' class Perfusion(unitt...
spinicist/QUIT
Python/Tests/test_perfusion.py
Python
mpl-2.0
4,560
[ "ASE" ]
14993c722cf6d25309d808ba0511f3575406840e500cc5bdf98e168109f74932
from __future__ import unicode_literals import os from fabric.api import env, execute, task from fabric.colors import red from fabric.contrib.project import rsync_project from fabric.utils import abort from fabfile import run_local, cd, require_env, run, step @task(default=True) @require_env def deploy(): """D...
lucacorsato/feincms-in-a-box
fbox/fabfile/deploy.py
Python
bsd-3-clause
3,356
[ "GULP" ]
f5dc68a98f5c717f116bd7ea864ac8a327bbf2d40bceec001c7cbffd335a28b2
""" Adapted from https://github.com/tornadomeet/ResNet/blob/master/train_resnet.py Original author Wei Wu Implemented the following paper: DenseNet-BC Gao Huang, Zhuang Liu, Kilian Q. Weinberger, Laurens van der Maaten. "Densely Connected Convolutional Networks" Coded by Lin Xiong Mar-2, 2017 """ import...
bruinxiong/densenet.mxnet
train_densenet.py
Python
apache-2.0
11,053
[ "Gaussian" ]
eba56cd87cdc8c4c3669309ff0f799a54908cd2aeb0462fd8bc2796221a017ed
# 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. # """Dynamic Programming algorithms for general usage. This module contains classes which implement Dynamic Programming algorithms that can be used ge...
zjuchenyuan/BioWeb
Lib/Bio/HMM/DynamicProgramming.py
Python
mit
12,779
[ "Biopython" ]
f8ddd80a1fe62a820ddfcb0ff5efff4837f0b66e41b708466f7cf0206ee60acf
""" @name: PyHouse/src/Modules/_test/test_Irrigation.py @author: D. Brian Kimmel @contact: D.BrianKimmel@gmail.com @copyright: (c) 2015-2017 by D. Brian Kimmel @license: MIT License @note: Created on Jul 31, 2015 @Summary: """ __updated__ = '2016-11-21' from twisted.trial import unittest, reporter, ...
DBrianKimmel/PyHouse
Project/src/Modules/House/_test/test_Irrigation.py
Python
mit
769
[ "Brian" ]
2b4a4dc1693bdd291ea453b90bc5a8b32dcfa9d8ba551c36da202462c7d4b47e
# Copyright (c) 2015, Ecole Polytechnique Federale de Lausanne, Blue Brain Project # All rights reserved. # # This file is part of NeuroM <https://github.com/BlueBrain/NeuroM> # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are ...
wizmer/NeuroM
neurom/check/tests/test_runner.py
Python
bsd-3-clause
8,698
[ "NEURON" ]
9d11eb001b03dd244e5b262861f359d2c58e2838ff24072740f39ce2df8b0fc5
from common import * from ex.plott import * from ex.pp import * class GMM: '''gaussian mixure model ''' def __init__(self, weights = None, means = None, covars = None): '''initialize the parameters. means: size [K, dim] each row is a mean vector covars: size [K, dim, dim] '...
excelly/xpy-ml
ex/ml/gmm.py
Python
apache-2.0
6,367
[ "Gaussian" ]
3e77bc1dee0316624c94af618e8ddf2d78577dce91f41ca85a7c50c8fca1e09a
""" Authentication example using Flask-Login ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ This provides a simple example of using Flask-Login as the authentication framework which can guard access to certain API endpoints. This requires the following Python libraries to be installed: * Flask ...
ternaris/flask-restless
examples/server_configurations/authentication/__main__.py
Python
bsd-3-clause
4,489
[ "VisIt" ]
10653be80f9ad50ea342367a406d8542fb81461b54fdf1be309e0dedf04d5511
#!/usr/bin/python # -*- coding: utf-8 -*- # # Ansible module to manage PaloAltoNetworks Firewall # (c) 2016, techbizdev <techbizdev@paloaltonetworks.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 publish...
anryko/ansible
lib/ansible/modules/network/panos/_panos_op.py
Python
gpl-3.0
5,064
[ "Galaxy" ]
a8c93f62a430ed52b8c60180612fe2bf8d9322391a9c211fb95ed2a9c35ef486
""" bvp1.py solves the 1D Poisson equation using FEniCS Copyright (C) 2013 Greg von Winckel This program 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 ...
gregvw/FEniCS-examples
bvp1.py
Python
mit
1,840
[ "VTK" ]
907e4cf2de9091c5bb034abc5f7ebbf83b4020bbaf7062f1e1fd352b5b039d2b
#!/usr/bin/env python ######################################################################## # File : tornado-start-CS # Author : Louis MARTIN ######################################################################## # Just run this script to start Tornado and CS service # Use dirac.cfg (or other cfg given in the co...
yujikato/DIRAC
src/DIRAC/Core/Tornado/scripts/tornado_start_CS.py
Python
gpl-3.0
2,120
[ "DIRAC" ]
9aa2401c3369549f0cbd00a63c991cfca6ab20ace0d5195dcbc96a512fc6d871
""" Backports. Mostly from scikit-learn """ import numpy as np from scipy import linalg from scipy.stats import (poisson, expon) ############################################################################### # For scikit-learn < 0.14 def _pinvh(a, cond=None, rcond=None, lower=True): """Compute the (Moore-Penros...
mvictor212/hmmlearn
hmmlearn/utils/fixes.py
Python
bsd-3-clause
7,426
[ "Gaussian" ]
9f609b109925d29163a8efd49da967d091363e0c88ed03906d9ad64413f6bc1f
# -*- coding: utf-8 -*- # vi:si:et:sw=4:sts=4:ts=4 ## ## Copyright (C) 2008 Async Open Source ## ## 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 Software Foundation; either version 2 ## of the License, or...
andrebellafronte/stoq
plugins/ecf/cat52.py
Python
gpl-2.0
32,816
[ "VisIt" ]
7aed4140e5d02fb83ce2246b1ff5881165151161418c492e6cd5469a23e6812e
import subprocess import os import threading import sys from glutton.utils import get_log, tmpfile, openmp_num_threads, rm_f from glutton.blast import Blast from glutton.job import BlastJob from glutton.queue import WorkQueue class All_vs_all_search(object) : def __init__(self, batch_size=100) : self.nuc...
ajm/glutton
glutton/localsearch.py
Python
gpl-3.0
3,613
[ "BLAST" ]
00aec41fbe0db40aa6086c88b9c45d7962c79d32723778a3442b01190c0d6c65
############################################################################## # MDTraj: A Python Library for Loading, Saving, and Manipulating # Molecular Dynamics Trajectories. # Copyright 2012-2017 Stanford University and the Authors # # Authors: Robert McGibbon # Contributors: # # MDTraj is free software: y...
dwhswenson/mdtraj
tests/test_reporter.py
Python
lgpl-2.1
10,148
[ "MDTraj", "OpenMM" ]
8dd56a4aa407f9bc48782c944a8b52129ee62115ef21866e6e8b5cbaf1af15c2
#!/usr/bin/env python # vim:fileencoding=UTF-8:ts=4:sw=4:sta:et:sts=4:ai from __future__ import (unicode_literals, division, absolute_import, print_function) __license__ = 'GPL v3' __copyright__ = '2011, Kovid Goyal <kovid@kovidgoyal.net>' __docformat__ = 'restructuredtext en' import os, ppr...
nozuono/calibre-webserver
src/calibre/web/jsbrowser/browser.py
Python
gpl-3.0
27,188
[ "VisIt" ]
12a88fb12bcab16139106867466d2f59270624f6b11eb2ab42e69ded80e5a02d
#!/usr/bin/env python3 # Copyright (C) 2015-2017(H) # Max Planck Institute for Polymer Research # # 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, eit...
espressopp/espressopp
examples/pathintegral_water/water.py
Python
gpl-3.0
8,159
[ "ESPResSo", "Gromacs" ]
4ac73773c31dd34bfcd04cfdea62e8a3567e8b5d9b24185d7a81f8372ecf0a2f
__all__ = ['threshold_adaptive', 'threshold_otsu', 'threshold_yen', 'threshold_isodata', 'threshold_li', ] import numpy as np import scipy.ndimage from ..exposure import histogram from .._shared.utils import assert_nD def threshold_adaptive(image, block_size, method='gauss...
bennlich/scikit-image
skimage/filters/thresholding.py
Python
bsd-3-clause
13,942
[ "Gaussian" ]
d6c611cce65d5bc0caf76306d205bb7fb6d66796fde25834677ddaccbaf5efab
""" Example Kernels --------------- Figure 6.2 A comparison of the three kernels used for density estimation in figure 6.3: the Gaussian kernel (eq. 6.2), the top-hat kernel (eq. 6.3), and the exponential kernel (eq. 6.4). """ # Author: Jake VanderPlas # License: BSD # The figure produced by this code is published i...
eramirem/astroML
book_figures/chapter6/fig_kernels.py
Python
bsd-2-clause
1,770
[ "Gaussian" ]
7e79e65bee0b56f42c60bc6007c00d98e0311944b4653183cd2942f5e9b29de9
############################################################################## # Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. # Produced at the Lawrence Livermore National Laboratory. # # This file is part of Spack. # Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. # LLNL-CODE-64...
skosukhin/spack
var/spack/repos/builtin/packages/ascent/package.py
Python
lgpl-2.1
12,381
[ "VTK" ]
0067fbd938d8af41542ccf3e7b9e5a31b97a66bc8cd24af7ba101179c6fc9ec6
# GromacsWrapper plugins # Copyright (c) 2009-2012 Oliver Beckstein <orbeckst@gmail.com> # Released under the GNU Public License 3 (or higher, your choice) # See the file COPYING for details. """ :mod:`analysis.plugins` -- Plugin Modules ========================================= Classes for :class:`gromacs.analysis.co...
jandom/GromacsWrapper
gromacs/analysis/plugins/__init__.py
Python
gpl-3.0
4,957
[ "Gromacs" ]
8b6850a2d6e1dbbd43fa97a206ecdf988f0d11496651810dfd8bd3b5a724b6e9
""" ====================================================================== Time-frequency on simulated data (Multitaper vs. Morlet vs. Stockwell) ====================================================================== This example demonstrates the different time-frequency estimation methods on simulated data. It shows ...
rkmaddox/mne-python
examples/time_frequency/time_frequency_simulated.py
Python
bsd-3-clause
8,475
[ "Gaussian" ]
948472db6ec443845ca68ce537296ff24282e848f9f0fc358e655df351187d53
''' @file : testFile14.py @author (A) : Madhu Kumar Dadi. @project : Social List @function : test14(parsedTag,postag) : Searches parsedTag on google for popularity and precision at 10 and 20 urls @parsedTag : hashtag that is searched on google @postag : pos tags of the parsedTag return : a list containi...
SummerProject16/project
CMUTweetTagger/testFile14.py
Python
cc0-1.0
3,538
[ "VisIt" ]
73cade9e883765263b79190fb000de2e0c7fd71d85435c5dd86703a5c926efaa
## # Copyright (C) 2012 Jasper Snoek, Hugo Larochelle and Ryan P. Adams # # This code is written for research and educational purposes only to # supplement the paper entitled # "Practical Bayesian Optimization of Machine Learning Algorithms" # by Snoek, Larochelle and Adams # Advances in Neural Information Processing...
ninjin/spearmint-lite
GPEIOptChooser.py
Python
gpl-3.0
20,831
[ "Gaussian" ]
7886097274459012a7c6b277611c96551bc9dd0141f6bdf0f9adfbca50691e1b
import numpy as np import pandas as pd import simtk.openmm as mm from simtk import unit as u from openmmtools import hmc_integrators, testsystems pd.set_option('display.width', 1000) n_steps = 3000 temperature = 300. * u.kelvin collision_rate = 1.0 / u.picoseconds timestep = 2.0 * u.femtoseconds steps_per_hmc = 12 k_m...
kyleabeauchamp/HMCNotes
code/old/test_xhmc_compare_ghmc.py
Python
gpl-2.0
1,196
[ "OpenMM" ]
994a5faa3d38fc53a8e0f3b86b7450616fb0161aa9287a76b0e33d3f06b681e6
#!/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/Openwebif
plugin/controllers/views/web/tvbrowser.py
Python
gpl-2.0
5,220
[ "VisIt" ]
3d844fb6ef1270c3825a91bebb098f2bc73954d78b2e818ea8aceb42642d9767
import multiprocessing as MP import itertools as IT import progressbar as PGB import os, warnings import numpy as NP import healpy as HP from astropy.table import Table from astropy.io import fits, ascii import h5py import warnings from astropy.coordinates import Angle, SkyCoord from astropy import units import scipy.c...
nithyanandan/general
astroutils/catalog.py
Python
mit
88,092
[ "Gaussian" ]
80f18084082b306adf0c376cfa99ad72a16e51b5489f585f52656f765bffc4eb
from os.path import dirname, join from rabix.common.ref_resolver import from_url from rabix.main import TEMPLATE_JOB, init_context def test_remap_job(): job = TEMPLATE_JOB tool = from_url(join(dirname(__file__), 'bwa-mem.json#tool')) context = init_context(tool) app = context.from_dict(tool) inpu...
rabix/rabix
rabix/tests/test-mount/test.py
Python
agpl-3.0
539
[ "BWA" ]
e8c1fc79a7315d1481c494aa67d5f30a70060293f05a1b59dc71589d5b6a4fc3
#! /usr/bin/env python # -------------------------------------------------- # Plot temperature at 50 m, using the SGrid class # # Bjørn Ådlandsvik, <bjorn@imr.no> # Institute of Marine Research # Created: 2010-01-20 # -------------------------------------------------- # --------- # Imports # --------- import numpy a...
bjornaa/roppy
examples/plot_temp50.py
Python
mit
1,684
[ "NetCDF" ]
a1b2f021141cee7f92bd8fb231ce4d4d4edab0b2302214de6e108fcfbbd6a7b7
# compiler.py # Copyright (C) 2005, 2006, 2007, 2008, 2009, 2010 Michael Bayer mike_mp@zzzcomputing.com # # This module is part of SQLAlchemy and is released under # the MIT License: http://www.opensource.org/licenses/mit-license.php """Base SQL and DDL compiler implementations. Classes provided include: :class:`~sq...
obeattie/sqlalchemy
lib/sqlalchemy/sql/compiler.py
Python
mit
55,170
[ "VisIt" ]
81b91b7b6f11b3a4d3b98f9dfa1a24075ca777f7657206c0d60d118cb2f40da5
# encoding: utf-8 r"""Modules contains information about the aux array used in the multi-layer swe computations.""" import numpy as np # Define aux array indices bathy_index = 0 wind_index = 1 h_hat_index = [2,3] kappa_index = 4 # ============================================== # = Sets values of h_hat for linearize...
mandli/multilayer-examples
1d/multilayer/aux.py
Python
mit
3,435
[ "Gaussian" ]
f403006ee43e0d8f8389e8ff07b5c1286a0912a009276d58b82a4c0838162db7
from __future__ import print_function from datetime import datetime import logging import re from nameparser import HumanName from openelex.base.transform import Transform, registry from openelex.models import Candidate, Contest, Office, Party, RawResult, Result from openelex.lib.text import ocd_type_id from openelex...
openelections/openelections-core
openelex/us/wa/transform/__init__.py
Python
mit
19,231
[ "MOOSE" ]
5ac2c70f7e6b28b8d260e174cb23abd7abf2fd1e999b3a17962edad6e9ae36f2
#!/usr/bin/python """ detangler.py - Copyright (c) 2012, Howard C. Shaw III Licensed under the GNU GPL v3 detangler.py [filename] ... Pass any number of filenames, detangler will extract all trees using BioPython, and optimize them all simultaneously, minimizing on all combinations of trees. """ from sys import arg...
TheGrum/Tangled
detangler.py
Python
gpl-3.0
1,884
[ "Biopython" ]
11123e15e94fe5ea7dd25ead5453794ebdf45100f99c585757a063c5fe8b2da2
# Orca # # Copyright 2010 Joanmarie Diggs. # # This library 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 Software Foundation; either # version 2.1 of the License, or (at your option) any later version. # # This library i...
Alberto-Beralix/Beralix
i386-squashfs-root/usr/share/pyshared/orca/scripts/apps/evolution/script_utilities.py
Python
gpl-3.0
19,166
[ "ORCA" ]
dcdbb0b0b6338b3ca0b52a430681bebc0421f72dad1329d4a89f0ad4bc4236f0
# -*- coding: utf-8 -*- #------------------------------------------------------------ # pelisalacarta - XBMC Plugin # Canal para somosmovies # http://blog.tvalacarta.info/plugin-xbmc/pelisalacarta/ #------------------------------------------------------------ import re import urlparse from core import config from core...
Hernanarce/pelisalacarta
python/main-classic/channels/somosmovies.py
Python
gpl-3.0
18,309
[ "ADF" ]
438724944d98b1618c2753bd84fab170e9f21cc6590abef94c4eace7b2bd1c6f
import os import tempfile import StringIO import pwd import subprocess from cgi import FieldStorage from galaxy import datatypes, util from galaxy.util.odict import odict from galaxy.datatypes import sniff from galaxy.util.json import dumps from galaxy.model.orm import eagerload_all from galaxy.exceptions import Object...
mikel-egana-aranguren/SADI-Galaxy-Docker
galaxy-dist/lib/galaxy/tools/actions/upload_common.py
Python
gpl-3.0
22,064
[ "Galaxy" ]
ba8457a8becd10212ef89b90e8062030c3386a579e1be5824150bc5900fa5320
# Copyright (c) 2003-2013 LOGILAB S.A. (Paris, FRANCE). # http://www.logilab.fr/ -- mailto:contact@logilab.fr # This program 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 ...
ack8006/Python-mode-klen
pymode/libs/pylama/lint/pylama_pylint/pylint/checkers/exceptions.py
Python
lgpl-3.0
13,694
[ "VisIt" ]
a2a2408e00b96f41a66f9582d1be056a8a6c1ef2eac2d2c3d1c477223568592c
#!/usr/bin/python # -*- coding: utf-8 -*- # (c) 2014, Ruggero Marchei <ruggero.marchei@daemonzone.net> # (c) 2015, Brian Coca <bcoca@ansible.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 #...
grimmjow8/ansible
lib/ansible/modules/files/find.py
Python
gpl-3.0
13,484
[ "Brian" ]
a3fdd51ff3f2b0619a50cd76c361bf609ae7a148d7b7a0cbdbf046eff9574530
# -*- coding: utf-8 -*- # This file as well as the whole tsfresh package are licenced under the MIT licence (see the LICENCE.txt) # Maximilian Christ (maximilianchrist.com), Blue Yonder Gmbh, 2016 """ This module contains the feature calculators that take time series as input and calculate the values of the feature. Th...
blue-yonder/tsfresh
tsfresh/feature_extraction/feature_calculators.py
Python
mit
81,590
[ "ADF", "DIRAC" ]
5f86218a78f663cc5d8d7c27c88cc3142bd67cf12fe32e743d03e98d23d19d1d
# coding: utf-8 from __future__ import unicode_literals import base64 import datetime import hashlib import json import netrc import os import random import re import socket import sys import time import math from ..compat import ( compat_cookiejar_Cookie, compat_cookies, compat_etree_Element, compat_...
Orochimarufan/youtube-dl
youtube_dl/extractor/common.py
Python
unlicense
141,278
[ "VisIt" ]
022b324a59b7970fe089bb17e473e491836853a6990af821db7e3b80e10acb3e
""" This module contains the function to generate core-shell A@B nanoparticle with FCC structure. """ from __future__ import print_function import random import copy from math import sqrt from ase.neighborlist import NeighborList from ase.cluster.cubic import FaceCenteredCubic import numpy as np from qsar import QSA...
lavakyan/ase-bimetall
coreshell.py
Python
gpl-2.0
20,123
[ "ASE", "CRYSTAL" ]
01f21c24122a9e35fa7a11aefd83c1edf07f22986ea85e06c5723e89ec965955
#!/usr/bin/env python # Copyright 2012-2014 VPAC # # This file is part of Karaage. # # Karaage 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 ...
Karaage-Cluster/karaage-applications
setup.py
Python
gpl-3.0
2,622
[ "Brian" ]
9756f8b5f4c602d67a2279f7c611e6f414b2fa6f8484ac67186e7951f3373fc0
#!/usr/bin/env python import respirnet import numpy as np import networkx as nx import sys import argparse ''' This class outputs a file (.gml) that contains a network for the pre-bot and botzinger complex based on the desired network parameters. This class allows you to vary the architecture based on the amount...
kharris/prebotc-graph-model
graphs/genPreBotBot_gamma.py
Python
bsd-3-clause
3,156
[ "NEURON" ]
8f0b19b0ec51abb38cb3b36896a3ebab8b0b6fb11079219bc2d4e559a8b3bc54
import ast import logging class InvalidSortError(Exception): pass def sort_parse(clause): """ Parses sort clause. Sort Clause Identifier Rules: Prefix + Identifier Prefix Rules: Is optional Must start with a-z OR A-Z Can contain a-z OR A-Z OR 0-9 OR _ Mu...
pegasus-isi/pegasus
packages/pegasus-python/src/Pegasus/service/_sort.py
Python
apache-2.0
2,470
[ "VisIt" ]
268d163e80bf7acf46d8a0d494522b5b51896586f772f2ba6fd81c5b780bd0cf
from glob import glob from subprocess import Popen, PIPE from math import pow from math import floor #from rpy2.robjects.packages import importr import os import re import sys from tiffparser import TiffParser def getDaymetData(tiffName, ulLat, ulLon, lrLat, lrLon, startYear=2013, endYear=2013, option='tmin'): ""...
Nocsaron/Sol
ua_hpc_version/sol/0.0.1/process_dem.py
Python
gpl-3.0
9,450
[ "NetCDF" ]
6dec87157246715b5f46f29ac1aa944d441ab243bf6caf0853dfbb236ad50c03
""" This module contains updated code for providing user updates on searches in Goat. Not sure if this will work properly without threading, but will try; either way, trying to separate user information for searches from the search itself, and provide a better way to feed back the callback from a search to the main GUI...
chris-klinger/Goat
gui/searches/new_threaded_search.py
Python
gpl-3.0
17,902
[ "BLAST" ]
97a720b460c62211869ff57fbc42d6d9df6f96fb0487545746593b8419ec684e
import math, scipy, numpy as np class Lin_Alg: ''' CLASS CONTAINING STATIC LINEAR ALGEBRA HELPER FUNCTIONS ''' @staticmethod def update_mat_inv(M_inv, X, mu = None): ''' FUNCTION TO GET DYNAMICALLY CHANGING MATRIX'S INVERSE ARGUMENTS: 2 M_inv : Curren...
rakshify/GLM_MAB
code/policies/helper.py
Python
mit
4,433
[ "Gaussian" ]
47eb377e373a5ba53a445193aacc4892f008f1094ca5fb167b18ef38eafe239c
from math import sqrt import numpy as np from sklearn.gaussian_process.kernels import Kernel as sk_Kernel from sklearn.gaussian_process.kernels import ConstantKernel as sk_ConstantKernel from sklearn.gaussian_process.kernels import DotProduct as sk_DotProduct from sklearn.gaussian_process.kernels import Exponentiation...
scikit-optimize/scikit-optimize
skopt/learning/gaussian_process/kernels.py
Python
bsd-3-clause
14,794
[ "Gaussian" ]
693247542d875f8ebbe6bd362348151e5a517a8f17bcd7703a4087ff2457e4a1
from __future__ import print_function, division, absolute_import from mdtraj.utils.six import PY2 import abc import re import numpy as np import warnings from mdtraj import io from msmbuilder.metrics.baseclasses import AbstractDistanceMetric, Vectorized import inspect class RedDimPNorm(Vectorized, AbstractDistanceMet...
msmbuilder/msmbuilder-legacy
MSMBuilder/metrics/projection.py
Python
gpl-2.0
4,136
[ "MDTraj" ]
df9a9ecfc594cf3e905767e0ec4ef9b7acc0021a7de98f48faf40d85549f95f1
input_name = '../examples/multi_physics/thermo_elasticity_ess.py' output_name = 'test_thermo_elasticity_ess.vtk' from tests_basic import TestInput class Test(TestInput): pass
RexFuzzle/sfepy
tests/test_input_thermo_elasticity_ess.py
Python
bsd-3-clause
180
[ "VTK" ]
758a3fb3e535b0280de2c85dee98abfd9a5801f4fb6c07983b7826b3e7ddc4e0
r"""OS routines for Mac, DOS, NT, or Posix depending on what system we're on. This exports: - all functions from posix, nt, os2, mac, or ce, e.g. unlink, stat, etc. - os.path is one of the modules posixpath, ntpath, or macpath - os.name is 'posix', 'nt', 'os2', 'mac', 'ce' or 'riscos' - os.curdir is a string r...
OS2World/APP-INTERNET-torpak_2
Lib/os.py
Python
mit
21,064
[ "VisIt" ]
fb137bff7a9a43ebf54ba75251caf71317c26e8950093eb97320c65ec0634a2e
# coding: utf-8 # In[ ]: from Geometry import * import numpy as np #import matplotlib import os #os.environ['ETS_TOOLKIT'] = 'qt4' #os.environ['QT_API'] = 'pyqt' from PlotOctTree import mayaviPlot,plotOctTree import astropy.units as au import astropy.time as at import astropy.coordinates as ac #from E...
Joshuaalbert/IonoTomo
src/ionotomo/geometry/oct_trees/Inversion.py
Python
apache-2.0
38,631
[ "Mayavi" ]
f088a8af0c766ad57658d515e746e92e3e7dbe9b8deee7f4c9a066949b0ceb89
# This Python file uses the following encoding: utf-8 # !/usr/local/bin/python3.4 #################################################### # This file is part of MULLPY. # # MULLPY is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the F...
enanablancaynumeros/mullpy
mullpy/classifiers.py
Python
mit
70,005
[ "Gaussian", "NEURON" ]
928c26c7fa29bec6a74060f069e5dcad416e3059ac340c5e225dbeea46cb3559
#!/usr/bin/env python # # Author: Qiming Sun <osirpt.sun@gmail.com> # ''' Use callback method to save CASSCF orbitals in each iteration. See also pyscf/examples/scf/24-callback.py ''' import numpy from pyscf import gto, scf, mcscf mol = gto.M( atom = [ ["F", (0., 0., 0.)], ["H", (0., 0., 1.6)],]...
gkc1000/pyscf
examples/mcscf/24-callback.py
Python
apache-2.0
943
[ "PySCF" ]
f5de79d6061bd316eeff51e62a06db523356e5d13264b350a2019f9192a07802
#!/bin/env python """ script to obtain release notes from DIRAC PRs """ from collections import defaultdict from datetime import datetime, timedelta import argparse from pprint import pformat import logging import textwrap import requests try: from GitTokens import GITHUBTOKEN except ImportError: raise ImportErro...
andresailer/DIRAC
docs/Tools/GetReleaseNotes.py
Python
gpl-3.0
9,834
[ "DIRAC" ]
3a4de5f8cc827262e3b1d060be8ce703db05c36bc19da642b23c1ea3c6f1a35b
# -*- coding: utf-8 -*- from south.utils import datetime_utils as datetime from south.db import db from south.v2 import SchemaMigration from django.db import models class Migration(SchemaMigration): def forwards(self, orm): # Deleting field 'SurveyQuestion.statistic' db.delete_column(u'survey_sur...
myvoice-nigeria/myvoice
myvoice/survey/migrations/0005_auto__del_field_surveyquestion_statistic.py
Python
bsd-2-clause
12,627
[ "VisIt" ]
781ddfd92160c9b669811fefb9ea2a32720c5775e612661de63dd79be66b863a
# Copyright 2014 Roberto Brian Sarrionandia # # 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 agreed t...
sarrionandia/tournatrack
main.py
Python
apache-2.0
1,267
[ "Brian" ]
f0668d5cc9f44d844fbc2d9591eddd663c16fdfff10a6186a8095228b5ec8bca
# -*- coding: utf-8 -*- # This file is part of Shuup. # # Copyright (c) 2012-2021, Shuup Commerce Inc. All rights reserved. # # This source code is licensed under the OSL-3.0 license found in the # LICENSE file in the root directory of this source tree. import decimal import os import pytest import selenium from seleni...
shoopio/shoop
shuup_tests/browser/admin/test_refunds.py
Python
agpl-3.0
5,946
[ "VisIt" ]
c71a6e8b823c1208c40278b1b8ea521694a32ca9cd70ed9013678f6b72271ff0
import sys sys.path.insert(1, "../../") import h2o, tests def metric_accessors(ip,port): cars = h2o.import_file(path=h2o.locate("smalldata/junit/cars_20mpg.csv")) r = cars[0].runif() train = cars[r > .2] valid = cars[r <= .2] # regression response_col = "economy" distribution = "gaussian"...
bospetersen/h2o-3
h2o-py/tests/testdir_misc/pyunit_metric_accessors.py
Python
apache-2.0
39,151
[ "Gaussian" ]
2fa3166140c9ca1b7534655ef655426eeff3f54bb37caefc7713d019e9bf8a9f
# ##### BEGIN GPL LICENSE BLOCK ##### # # This program 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 (at your option) any later version. # # This program is distrib...
Passtechsoft/TPEAlpGen
blender/release/scripts/addons_contrib/io_scene_fpx/__init__.py
Python
gpl-3.0
6,269
[ "CRYSTAL" ]
0a6163ddfabfcde4340a182f060e1375cb690dd3fda8fd75b4faa2a3df5fbd9c
from __future__ import print_function import numpy as np from ..utils import Util2d, Util3d, Transient2d, MfList, \ HeadFile, CellBudgetFile, UcnFile, FormattedHeadFile from ..mbase import BaseModel from ..pakbase import Package from . import NetCdf, netcdf from . import shapefile_utils NC_UNITS_FORMAT = ...
bdestombe/flopy-1
flopy/export/utils.py
Python
bsd-3-clause
38,049
[ "NetCDF" ]
084f395428ed599857bcab053e67da17354da8f2a684421cbc5c330bffe8ff8a
#!/usr/bin/env python # -*- coding: utf-8 from __future__ import division from __future__ import absolute_import from __future__ import print_function import msvcrt import os import ConfigParser import sys import argparse import logging import json import urllib import urllib2 import urlparse import base64 import sub...
jalandra/cool_scripts
crucible.py
Python
gpl-3.0
47,518
[ "VisIt" ]
f0e7e3d692c4b42eec18542e8ea02f5b9615b174ce9253da588f1324a6173c92
#!/usr/bin/env python # -*- coding: utf-8 -*- # Copyright (c) 2014 - 2019 Adam.Dybbroe # Author(s): # Adam.Dybbroe <adam.dybbroe@smhi.se> # This program 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, ei...
adybbroe/mesan_compositer
mesan_compositer/make_ctth_composite.py
Python
gpl-3.0
17,392
[ "NetCDF" ]
b40724a55e36aaa1c5f92eaa05718c3de5dda2bcfc9d259b35ee4b98b2a22d8b
#!/usr/bin/env python import vtk from vtk.test import Testing from vtk.util.misc import vtkGetDataRoot VTK_DATA_ROOT = vtkGetDataRoot() def GetRGBColor(colorName): ''' Return the red, green and blue components for a color as doubles. ''' rgb = [0.0, 0.0, 0.0] # black vtk.vtkNamedColors...
HopeFOAM/HopeFOAM
ThirdParty-0.1/ParaView-5.0.1/VTK/Common/DataModel/Testing/Python/SelectionLoop.py
Python
gpl-3.0
2,191
[ "VTK" ]
6e334d589a8739ed0dfbcce03865a715a325f2c7db14c58a8a7abd7464c335f0
""" ============================================ Reading BEM surfaces from a forward solution ============================================ """ # Author: Alexandre Gramfort <alexandre.gramfort@telecom-paristech.fr> # # License: BSD (3-clause) print(__doc__) import mne from mne.datasets import sample data_path = sampl...
effigies/mne-python
examples/plot_read_bem_surfaces.py
Python
bsd-3-clause
1,129
[ "Mayavi" ]
2268d04bb143fa57178e91f08dc9be1bffa08c8f02175ec45c568cefddfa3963
# -*- coding: utf-8 -*- """ Created on Tue Sep 22 14:23:47 2015 @author: lpinello """ import os import errno import sys import subprocess as sb import glob import argparse import unicodedata import string import re import multiprocessing import logging logging.basicConfig(level=logging.INFO, ...
lucapinello/CRISPResso
CRISPResso/CRISPRessoPooledCORE.py
Python
agpl-3.0
50,699
[ "Bowtie" ]
35f8fb15dca2d7a34dd2b7c730feb607a9112ae057f54c55d7268f8a58696f8e
"""Translate a Python AST to JavaScript """ import ast import contextlib import functools import inspect import textwrap from collections import ChainMap import ibis.expr.datatypes as dt from .find import find_names from .rewrite import rewrite class SymbolTable(ChainMap): """ChainMap subclass implementing sco...
ibis-project/ibis-bigquery
ibis_bigquery/udf/core.py
Python
apache-2.0
17,287
[ "VisIt" ]
bb3be62ec5d12cef85f793d2aec14ec809a4dcdf69062dfc1ad0b8692cf69543
import copy import cv2 from matplotlib import pyplot as plt import numpy as np import regional from scipy import interpolate from skimage import segmentation from skimage.draw import ellipse from skimage.feature import peak_local_max class ImageProcModel(): # Amount to increase around a neuron when extracting a t...
gvanhorn38/active_neurofinder
baselearners/imageproc/model.py
Python
mit
8,168
[ "NEURON" ]
a3457af0410d3efacd3218b48fe2ea32324fc6d0986739922a5be2119fe99c00
## @namespace pygenn.genn_model """ This module provides the GeNNModel class to simplify working with pygenn module and helper functions to derive custom model classes. GeNNModel should be used to configure a model, build, load and finally run it. Recording is done manually by pulling from the population of interest a...
genn-team/genn
pygenn/genn_model.py
Python
gpl-2.0
78,477
[ "NEURON" ]
81f054a976bd86229712a46e649b84cd53b5b9dbe07c99e7034bd10c5c7ddd76
""" Module responsible for translating variant data into GA4GH native objects. """ from __future__ import division from __future__ import print_function from __future__ import unicode_literals import datetime import random import hashlib import pysam import ga4gh.protocol as protocol import ga4gh.exceptions as excep...
ekalosak/server
ga4gh/datamodel/variants.py
Python
apache-2.0
19,752
[ "pysam" ]
6cc8f6c13ebfb35a5fb3b261f29d90e536dace6ffafb4c0f2d55a2cad92dc9c4
# -*- coding: utf-8 -*- # --- # jupyter: # jupytext: # formats: ipynb,py # text_representation: # extension: .py # format_name: light # format_version: '1.5' # jupytext_version: 1.13.4 # kernelspec: # display_name: Python 3 # language: python # name: python # --- # # Rie...
pymanopt/pymanopt
examples/notebooks/mixture_of_gaussians.py
Python
bsd-3-clause
11,003
[ "Gaussian" ]
6f6c55d3421f2514021c4dd7e47e0825e4599ebc52ca9d2a91184f049fd5a3a0
import abc from collections import OrderedDict from ctypes import POINTER, c_void_p, c_int, sizeof from functools import reduce from itertools import product from operator import mul from sympy import Integer from devito.data import OWNED, HALO, NOPAD, LEFT, CENTER, RIGHT, default_allocator from devito.ir.equations i...
opesci/devito
devito/mpi/routines.py
Python
mit
42,676
[ "VisIt" ]
3b4bffe727ea2a34c3b9067489ccf1b685828077602cb1eaa0a8c1b9cdbdfa05
# Extract matrices from Gauusian .log files and write them to text. # Copyright (C) 2013 Joshua J Goings # # This program 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 ...
jjgoings/gaussian_matrix_parser
gauss_parse.py
Python
gpl-3.0
6,566
[ "Gaussian" ]
ebaefb0c78f9ae68ba276347e6a92e27a3fc2df68068b24ac9f09af99620b115
from __future__ import division from rdkit import RDConfig import unittest from rdkit.DataManip.Metric import rdMetricMatrixCalc as rdmmc import numpy import random from rdkit import DataStructs def feq(v1, v2, tol2=1e-4): return abs(v1 - v2) <= tol2 class TestCase(unittest.TestCase): def setUp(self): pass...
rvianello/rdkit
Code/DataManip/MetricMatrixCalc/Wrap/testMatricCalc.py
Python
bsd-3-clause
3,864
[ "RDKit" ]
ddd25a60dd3ca99edacbe4fdbd314571d5bee7aa4723de2388761643461e18f6
# # game.py - core game functionality # # Space Travel # Copyright (C) 2014 Eric Eveleigh # # This program 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 ...
mre521/space-travel
game.py
Python
gpl-3.0
31,233
[ "Gaussian" ]
da904a72eda3e749d265368a353224fdfdac9c97503e83a933fd321cbf44582f
"""Create index file for atoms or distance pairs. This index file can be used by for RMSD distance calculations, to specify pairs of atoms for AtomPairsFeaturizer, or to specify particular atoms for SuperposeFeaturizer. The format of the index file is flat text, with each line containing either 1 or 2 0-based atom in...
msultan/msmbuilder
msmbuilder/commands/atom_indices.py
Python
lgpl-2.1
3,793
[ "MDTraj" ]
ed7049d9b7ed7e24710795410b41f38630d6b4ca908e30d4b707bbf7e07fa527
# This file is part of the Printrun suite. # # Printrun 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 version. # # Printrun is distributed in ...
hg42/Printrun
printrun/pronsole.py
Python
gpl-3.0
71,843
[ "Firefly" ]
5e7d28b31856d05d93e0fd11df1d0cf34a7a122b0310929d9facacb861564009