text
stringlengths
12
1.05M
repo_name
stringlengths
5
86
path
stringlengths
4
191
language
stringclasses
1 value
license
stringclasses
15 values
size
int32
12
1.05M
keyword
listlengths
1
23
text_hash
stringlengths
64
64
# Copyright (c) Pymatgen Development Team. # Distributed under the terms of the MIT License. import os import random import unittest import warnings from pathlib import Path from shutil import which import numpy as np import pytest from pymatgen.core.composition import Composition from pymatgen.core.lattice import L...
materialsproject/pymatgen
pymatgen/core/tests/test_structure.py
Python
mit
63,855
[ "pymatgen" ]
314f49eab21b381671d0bb1c185d4753a4090d2e92c6643439c43a719fc9bc85
from datetime import datetime, timedelta from sqlalchemy.dialects.postgresql import ENUM, JSONB from sqlalchemy.orm import make_transient from ..database import db from ..date_tools import FHIR_datetime, weekday_delta from ..models.audit import Audit trigger_state_enum = ENUM( 'unstarted', 'due', 'inproce...
uwcirg/true_nth_usa_portal
portal/trigger_states/models.py
Python
bsd-3-clause
8,203
[ "VisIt" ]
ad78a94d83a8c064cbda195706639a53bc6cffcf6d1f0fc0fd67d453e45735c9
import ast class ExpressionVisitor(ast.NodeVisitor): def __init__(self, document, locals): super(ExpressionVisitor, self).__init__() self.locals = locals self.document = document self.feature_name = None self.doc = None @property def result(self): if self.f...
JohnVinyard/zounds
zounds/ui/featureparser.py
Python
mit
1,790
[ "VisIt" ]
0da33cfcb07ce41a66b4ab285cdff2bd5bee7e953459cac19af7eb3584a3317e
# This file is licensed seperately of the rest of the codebase. This is due to # BioPython's failure to merge https://github.com/biopython/biopython/pull/544 # in a timely fashion. Please use this file however you see fit! # # # Copyright (c) 2015-2017 Center for Phage Technology. All rights reserved. # Redistribution ...
TAMU-CPT/galaxy-tools
tools/comparative/xmfa.py
Python
gpl-3.0
5,025
[ "Biopython" ]
07ef3b0fe4b4392a31a362de8bd8035189cfcd790421e163921b0c0616bcbb7e
# Copyright (c) 2003-2014 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, o...
Shouqun/node-gn
tools/depot_tools/third_party/pylint/utils.py
Python
mit
36,187
[ "VisIt" ]
864acd1951285dda308e56a15a707d6c21ef9ef44ec1ba947d7c5be5080fe266
import discord from discord.ext import commands class Lessons: '''How To Marvel Contest of Champions''' lessons = { 'parry': ( 'How to Parry Like a Boss', 'https://www.youtube.com/watch?v=VRPXxHrgDnY', '``Parry Types:``\n1. The First Kiss\n2. The Cher...
JasonJW/mcoc-cogs
lessons/lessons.py
Python
mit
4,108
[ "BLAST" ]
7ef9694c833d50718b247d2d248ad3e76ab14d7ec1ced828a9f7195fa8b73e87
# -*- coding: utf-8 -*- # # Copyright 2001 - 2016 Ludek Smid [http://www.ospace.net/] # # This file is part of Outer Space. # # Outer Space 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...
ospaceteam/outerspace
client/osci/StarMapWidget.py
Python
gpl-2.0
33,801
[ "Galaxy" ]
59a26a828714993fb14dabd499fd21db4bef8a16fd88816e1433f790b7cd4ee1
# ============================================================================ # # Copyright (C) 2007-2012 Conceptive Engineering bvba. All rights reserved. # www.conceptive.be / project-camelot@conceptive.be # # This file is part of the Camelot Library. # # This file may be used under the terms of the GNU General...
jeroendierckx/Camelot
camelot/view/controls/editors/choiceseditor.py
Python
gpl-2.0
5,519
[ "VisIt" ]
ff099900077018220e924c6c5b96846c256acab87d5e7a9e127e19e2668c586f
# Linear and logistic Regression with Automatic Relevance Determination (Fast Version uses # Sparse Bayesian Learning) #https://github.com/AmazaspShumik/sklearn-bayes/blob/master/skbayes/rvm_ard_models/fast_rvm.py import superimport import numpy as np from sklearn.base import RegressorMixin, BaseEstimator #from ...
probml/pyprobml
scripts/ard_linreg_logreg.py
Python
mit
41,132
[ "Gaussian" ]
1b685649e156bb896a822dca72b6f9fbeb668c4046262c44f59ba19360aebc9d
#!/usr/bin/env python # # # A file which can be run in (Python enabled) NEURON to analyse the rate # variables contained in a mod file # # import argparse import re import neuron print("\n\n") import matplotlib.pyplot as pylab from pyneuroml.analysis.NML2ChannelAnalysis import get_state_color from pylab impor...
rgerkin/pyNeuroML
pyneuroml/neuron/analysis/HHanalyse.py
Python
lgpl-3.0
14,857
[ "NEURON" ]
f10133fa29a7504cba22faa07b5079c9c0d86ff13a500b0279d4aad06c6da1ee
# -*- coding: utf-8 -*- # # Pyplis is a Python library for the analysis of UV SO2 camera data # Copyright (C) 2017 Jonas Gliss (jonasgliss@gmail.com) # # This program is free software: you can redistribute it and/or # modify it under the terms of the GNU General Public License a # published by the Free Software Foundat...
jgliss/pyplis
pyplis/optimisation.py
Python
gpl-3.0
63,904
[ "Gaussian" ]
e8220b3f99b4a37af36e5589f88dce6c0271ce8a4889a5f6fa1def2245c7d902
# Copyright 2018 Google LLC # # 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 # # https://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, ...
googleapis/gapic-generator-python
tests/unit/schema/wrappers/test_service.py
Python
apache-2.0
21,051
[ "Octopus" ]
04871305d3c35f604cf4578e00ae28ca09aadbe3a0eccf68617559623fe311c9
# Author: Wei Xue <xuewei4d@gmail.com> # Thierry Guillemot <thierry.guillemot.work@gmail.com> # License: BSD 3 clauseimport warnings import sys import warnings import numpy as np from scipy import stats, linalg from sklearn.covariance import EmpiricalCovariance from sklearn.datasets.samples_generator import...
hlin117/scikit-learn
sklearn/mixture/tests/test_gaussian_mixture.py
Python
bsd-3-clause
40,215
[ "Gaussian" ]
69166d95f2de253c2ea001dc8cf2aaee8242e1091d488797228e7be46dde9821
import pylab import numpy as np import re from rdkit import Chem from rdkit.Chem import AllChem from rdkit.Chem import Draw import os import glob def fixPdbSdfFormatting(data): datasp = data.split('\n') readingAtoms = True for lineInd, line in enumerate(datasp): linesp = line.split() if ...
POVME/POVME
POVME/examples/analysis_workflow_example/3-post_analysis/analyzeClusterMembershipInGroups_HSP90.py
Python
mit
19,645
[ "RDKit" ]
cb5c7c6e67c7bbaf97965f9289818793dee2d813d1e2bddb716ef7a6360a1407
import os, sys import numpy as np import argparse import matplotlib matplotlib.use('Agg') import matplotlib.pyplot as plt from matplotlib.backends.backend_pdf import PdfPages import tensorflow as tf import data import model from uncertainty import ECE if __name__ == '__main__': parser = argparse.ArgumentPars...
googleinterns/intern2020_cocal
uncertainty/plots/plot_temp_trend.py
Python
apache-2.0
4,864
[ "Gaussian" ]
de3693167e88d8bd3325ceca35848948e7bcd9af47c7c07aa56f941cd2bdd39b
#!/usr/bin/env python3 """ Copyright 2020 Paul Willworth <ioscode@gmail.com> This file is part of Galaxy Harvester. Galaxy Harvester is free software: you can redistribute it and/or modify it under the terms of the GNU Affero General Public License as published by the Free Software Foundation, either version 3 ...
pwillworth/galaxyharvester
html/getComponentList.py
Python
gpl-3.0
2,331
[ "Galaxy" ]
54e037ccdeb16619bb8b45c46bf914b78fbd0322c834ce54137f8becf0afec9f
# # Copyright (C) 2013-2018 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...
mkuron/espresso
testsuite/python/coulomb_cloud_wall.py
Python
gpl-3.0
6,357
[ "ESPResSo" ]
f4c2bda29da1aec4e61a06a3008fa159f7af101e4171ced743557166325a0e51
import pysam from collections import Counter from argparse import ArgumentParser from lhc.io.locus import open_locus_file def strand(alignments: pysam.AlignmentFile): counter = Counter() i = 0 try: for alignment in alignments: if i > 500000: break if alignm...
childsish/lhc-python
lhc/binf/alignment/tools/strand.py
Python
gpl-2.0
1,882
[ "pysam" ]
9cb4fd3ae9c0acd445df5cd6a0c6402428ad7a294735816083f59b48fc4d3d79
# # # Copyright 2013-2015 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://vscentrum.be/nl/en), # the Hercules foundation (ht...
nesi/easybuild-framework
test/framework/config.py
Python
gpl-2.0
28,485
[ "NetCDF" ]
0cb21e30a0a8f78a6764cbcb3e7a1e2757d1ab663804f55161fc1421c7562be5
import httplib import httplib2 import os import random import sys import time import argparse import datetime from apiclient.discovery import build from apiclient.errors import HttpError from apiclient.http import MediaFileUpload from oauth2client.client import flow_from_clientsecrets from oauth2client.file import Sto...
AlecWallace2001/YouTube-Uploader
Youtube File Uploader.py
Python
mit
10,589
[ "VisIt" ]
821223ffc38bdc2f9fbb7a76e48dc96759c9245cf500ba47f97e8581bc5a1b7c
# -*- coding: utf-8 -*- """ Created on Mon Aug 4 13:48:18 2014 @author: quaglio """ import scipy.stats import math import warnings # TODO: decide if we want to set the input as a population histogram (current #version) or a list of SpikeTrains def cubic(data, ximax=100, alpha=0.05, errorval=4., rate_distr='stat'):...
SPP1665DataAnalysisCourse/elephant
elephant/cubic.py
Python
bsd-3-clause
31,053
[ "Gaussian" ]
f98866f2b9c65f8749d92a1e18d935335c6a5fa2f800c34ec8fdfab7a1c90217
#!/usr/bin/env python # # Author: Qiming Sun <osirpt.sun@gmail.com> # ''' QM/MM charges + implicit solvent model ''' import numpy from pyscf import gto, qmmm, solvent from pyscf.data import radii # load all modeuls from pyscf import __all__ mol = gto.M(atom=''' C 0.000000 0.000000 -0.542500 O ...
gkc1000/pyscf
examples/qmmm/22-with_solvent.py
Python
apache-2.0
1,222
[ "PySCF" ]
ce2a55fbff707d053051f96c96c04939ecef7f245b97a762035df809014774f9
#! /usr/bin/python # This is a Gnome-2 panel applet that uses the # buildbot.status.client.PBListener interface to display a terse summary of # the buildmaster. It displays one column per builder, with a box on top for # the status of the most recent build (red, green, or orange), and a somewhat # smaller box on the b...
eunchong/build
third_party/buildbot_8_4p1/contrib/bb_applet.py
Python
bsd-3-clause
14,676
[ "Brian" ]
d6d8295ea89d8b7c7c02bcce5687505bf3b0635f6da6db098a347885a61dd3ed
''' Utility Class for threaded agents (e.g. TransformationAgent) Mostly for logging ''' from DIRAC import gLogger __RCSID__ = "$Id$" AGENT_NAME = '' class TransformationAgentsUtilities( object ): ''' logging utilities for threaded TS agents ''' def __init__( self ): ''' c'tor ''' self.transIn...
coberger/DIRAC
TransformationSystem/Agent/TransformationAgentsUtilities.py
Python
gpl-3.0
2,024
[ "DIRAC" ]
4f8c29c3d024327ccdf0e14a4bfe1de591f5cecb27b79c69b6c1f87ec976ab4c
# coding=utf-8 ''' Created on 3/20/2017 8:58 57PM Wang Weimin @author: wangwm ''' import os from pcd_corners_est import exact_full_marker_data import numpy as np from pcd_corners_est import generate_grid_coords import matplotlib.pyplot as plt import matplotlib import vtk import config from ast import literal_eval as m...
mfxox/ILCC
ILCC/utility.py
Python
bsd-2-clause
31,390
[ "VTK" ]
c0365657f84a6861b2af2080132a5025d6922cd8c9b3f809729da88377239442
import lan from processing import collect_array as ca from processing import collect_id as ci class Rewriter(object): def rewrite_to_baseform(self, ast, functionname='FunctionName'): """ Rewrites a few things in the AST, ast, to increase the abstraction level. :param ast: abstract...
dikujepsen/OpenTran
v3.0/framework/rewriter.py
Python
mit
2,212
[ "VisIt" ]
c6bfbbf908b420b17e2355b02d0b9aa12c35174763ff59423a2862208798fb7a
# -*- coding: utf-8 -*- from south.utils import datetime_utils as datetime from south.db import db from south.v2 import DataMigration from django.db import models class Migration(DataMigration): def forwards(self, orm): "Write your forwards methods here." # Note: Don't use "from appname.models imp...
myvoice-nigeria/myvoice
myvoice/clinics/migrations/0042_lga_initial_values.py
Python
bsd-2-clause
13,445
[ "VisIt" ]
c12e6273e92988d7f20890c9980402b4538ec146e10c8f3c1b93827158e1038b
from hamcrest import * from test.features import BrowserTest from test.features.support import table_from class GenerateAllServicesPages(BrowserTest): def test_all_services_table(self): self.browser.visit("http://0.0.0.0:8000/all-services/by-transactions-per-year/descending") table = table_from(...
imclab/transactions-explorer
test/features/test_generate_all_services_pages.py
Python
mit
3,255
[ "VisIt" ]
e251874201f23c16e88cf472aed90c2e2e61ce995229363c0b44de4a9e6d4548
""" functions.py These are supports for functions that are included in modeling software but have no straightforward equivalent in python. """ from __future__ import division from functools import wraps import pandas as pd import pandas as _pd import numpy as np from . import utils import imp import warnings impor...
SimonStrong/pysd
pysd/functions.py
Python
mit
30,695
[ "VisIt" ]
f58fe23d08d66b88984b74344ffc12f80402500d420326e3cc367e57f430c7a3
# -------------------------------------------------------- # Deformable Convolutional Networks # Copyright (c) 2016 by Contributors # Copyright (c) 2017 Microsoft # Licensed under The Apache-2.0 License [see LICENSE for details] # Written by Zheng Zhang # -------------------------------------------------------- #impor...
deepinsight/Deformable-ConvNets
carvn/deeplab/train.py
Python
apache-2.0
10,446
[ "Gaussian" ]
1c83783d950e45df35d7e15d159986e4d18f4b50e86b339d1f680a544b8930c4
# 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 PyDeeptools(PythonPackage): """deepTools addresses the challenge of handling the large amo...
rspavel/spack
var/spack/repos/builtin/packages/py-deeptools/package.py
Python
lgpl-2.1
1,836
[ "pysam" ]
472acc1d93d0004293ff46a617eb4b421225f5b66e51c3f1968b370716b9ca45
"""Tigramite data processing functions.""" # Author: Jakob Runge <jakob@jakob-runge.com> # # License: GNU General Public License v3.0 from __future__ import print_function from collections import defaultdict, OrderedDict import sys import warnings import copy import math import numpy as np import scipy.sparse import s...
jakobrunge/tigramite
tigramite/data_processing.py
Python
gpl-3.0
27,013
[ "Gaussian" ]
0472f1af8cd4b5b0e304e2f43fc10cf5685a4778288d29902d89ec3f4398b06a
# Copyright 2012-2014 Brian May # # This file is part of python-tldap. # # python-tldap 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....
Karaage-Cluster/python-tldap
tldap/django/__init__.py
Python
gpl-3.0
1,981
[ "Brian" ]
5e3e580bbcd54df701674abab45780c4c1427292b113ddf99783224f5f214613
from __future__ import print_function import qt # Importing vtk initializes vtkPythonMap owned by vtkPythonUtil and prevent # call to vtkPythonUtil::GetObjectFromPointer() from segfaulting. # PythonQt internally uses vtkPythonUtil to properly wrap/unwrap VTK objects from vtk import * t = _testWrappedVTKSlotInstance....
SINTEFMedtek/CTK
Applications/ctkSimplePythonShell/Testing/Python/wrappedVTKSlotTest.py
Python
apache-2.0
513
[ "VTK" ]
a73ceeac00d59ede733acb23e60c60b57c35268150fe53c68ff262f96b105721
# -*- coding: utf-8 -*- import os import tempfile from unittest import TestCase from django.contrib.auth.models import Group from rdflib import Graph, URIRef from rdflib.compare import _squashed_graphs_triples from rdflib.namespace import DCTERMS, RDF, DC from hs_core import hydroshare from hs_core.hs_rdf import HSTE...
hydroshare/hydroshare
hs_core/tests/api/native/test_bag_ingestion.py
Python
bsd-3-clause
8,520
[ "NetCDF" ]
1c42932f4d2b0b346e1b0a40cedf57e520d742a0f3c4a52add1fd5ec47ae12c8
# -*- coding: UTF-8 -*- """This module contains functions related to the harmonic approximation.""" import sys import numpy as np from chemphysconst import Constants from numpy import linalg from . import printfunctions as PF FLOAT = np.float128 CONST = Constants() COMPLEX = np.complex256 class Harmonic(object): ...
jdcapa/MolecularToolbox
moleculartoolbox/harmonic.py
Python
gpl-3.0
14,682
[ "CFOUR" ]
e35f1312c01486179104279c1601498d7f48a473fcfaf1635bfcebf01aeea22f
#!/usr/bin/env python # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # Main Madpack installation executable. # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # import sys import getpass import re import os import glob import traceback import subprocess import datetime import tempfile import shutil...
apache/incubator-madlib
src/madpack/madpack.py
Python
apache-2.0
59,042
[ "ORCA" ]
fd237626b1dc9c7ab32e1746b5b98a425123dc4f88ee292622c9f30c56c7640d
import numpy as np import tempfile from pele.angleaxis import RBTopology from copy import deepcopy from pele.utils import rotations from pele.takestep import RotationalDisplacement from pele.systems import BaseSystem, dict_copy_update, BaseParameters from pele.transition_states import NEB, InterpolatedPathDensity fro...
js850/pele
pele/angleaxis/aasystem.py
Python
gpl-3.0
8,012
[ "PyMOL" ]
b4b6d564ad8d30b4d379709d5365dff95ded773ff7db5718057a77eed62da272
#!/usr/bin/env python3 #This extracts data from xml plists # #########################COPYRIGHT INFORMATION############################ #Copyright (C) 2013 dougkoster@hotmail.com # #This program is free software: you can redistribute it and/or modify # #it under the terms of the GNU General Public License as...
mantarayforensics/mantaray
Tools/Python/get_system_version.py
Python
gpl-3.0
3,323
[ "Jaguar" ]
cafe38126d44a17d8c79e3ed91620153c6a5f8f6d214bd63b6d4da27d6c563ad
# Copyright (C) 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 versio...
espressomd/espresso
testsuite/scripts/samples/test_chamber_game.py
Python
gpl-3.0
1,305
[ "ESPResSo" ]
afef5a308234ecc88f7c69d442742e852723c7bd0239bb3f46b441f821706e72
"""The Request Task Agent takes request tasks created in the TransformationDB and submits to the request management system. The following options can be set for the RequestTaskAgent. .. literalinclude:: ../ConfigTemplate.cfg :start-after: ##BEGIN RequestTaskAgent :end-before: ##END :dedent: 2 :caption: Reques...
fstagni/DIRAC
TransformationSystem/Agent/RequestTaskAgent.py
Python
gpl-3.0
2,414
[ "DIRAC" ]
f7a8d2c5222afcfd01c8dd8bed6c5bc6d5a9ca5a2bb39852ec78d95c44bb2fe8
class UMGrid: """ Interpolate the ocean mask onto the UM grid. Creates the land fraction and mask, later used as an input to the UM. """ def __init__(self, um_restart, num_lon_points, num_lat_points, mom_grid, output_dir): self.SOUTHERN_EXTENT = -89.995002746582031 ...
DoublePrecision/esmgrids
esmgrids/um_grid.py
Python
apache-2.0
13,744
[ "NetCDF" ]
0bcc4cff88531577a9824d5c1030f3b83ae10e00017892ad5136f10993e421da
import subprocess import sys import os # This script is an attempt to use PyMOL to do the RosettaAntibody superimposition # You have to get permission to use ProFit and the PyRosetta script they provided does not seem to work if (len(sys.argv) != 2): print "Usage: python superimpose_pymol.py profit.in" ...
schenc3/InteractiveROSETTA
InteractiveROSETTA/server/superimpose_pymol.py
Python
gpl-2.0
2,951
[ "PyMOL" ]
76f3410befeed9102a71df78a064ea65b850668e1421045e13c876246cc38508
# -*- coding: utf-8 -*- # These tests require a working internet connection. from __future__ import unicode_literals from __future__ import print_function from __future__ import division from builtins import str, bytes, dict, int from builtins import map, zip, filter from builtins import object, range, next import o...
clips/pattern
test/test_web.py
Python
bsd-3-clause
46,049
[ "VisIt" ]
c8cfdcb740418c828a5a617ede32061aadf51e42dd26a34ee69e41efe81fed3e
""" Python Interchangeable Virtual Instrument Library Copyright (c) 2017 Alex Forencich Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the righ...
alexforencich/python-ivi
ivi/rigol/rigolDSSource.py
Python
mit
19,204
[ "Gaussian" ]
e5f48921da0c750b78c24f7b8844d14385b95d35d4b7006f1e50c8e0f2276f96
""" desitarget.cmx.cmx_cuts ======================== Target Selection for DESI commissioning (cmx) derived from `the cmx wiki`_. A collection of helpful (static) methods to check whether an object's flux passes a given selection criterion (*e.g.* STD_TEST). .. _`the Gaia data model`: https://gea.esac.esa.int/archive...
desihub/desitarget
py/desitarget/cmx/cmx_cuts.py
Python
bsd-3-clause
105,684
[ "Galaxy" ]
4bbc080ddeaa249090642047c8e34b4370f2d23385175e81f8a8fa35a6ffbbeb
import coords import numpy as np import ephem from scipy.stats import norm import matplotlib.pyplot as plt from matplotlib.ticker import FuncFormatter,MultipleLocator size = 1000 def gaussian(x,mu,sig): return np.e**(-((x-mu)**2)/(2*sig**2)) def fanbeam_model(ns_mean,ew_mean,ns_offsets,ew_offsets): ns_fwhm =...
ewanbarr/UtmostFanbeamMapper
localisation_maps.py
Python
apache-2.0
6,758
[ "Gaussian" ]
a6e780d0d9cb97848ec75e3fa6bbcf886efe8f65c227a9a6f29492cd0d7a204d
#!/usr/bin/env python # -*- coding: utf-8 -*- try: from setuptools import setup except ImportError: from distutils.core import setup readme = open('README.rst').read() history = open('HISTORY.rst').read().replace('.. :changelog:', '') requirements = [ # TODO: put package requirements here ] test_require...
petrilli/pkpserver
setup.py
Python
bsd-3-clause
1,447
[ "Amber" ]
e9861964307fcb58453ebae4e1961e81a0a5157a79d84632696c1050a1f8fef8
''' This is theia, a Python package for Gaussian ray tracing in 3D optical setups. ''' __author__ = u"Rapha\u00EBl Duque" __copyright__ = u"Copyright 2017-2018, Rapha\u00EBl Duque" __credits__ = [u"Rapha\u00EBl Duque"] __license__ = "GNU GPLv3+" __version__ = "0.1.3" __status__ = "stable" __maintainer__ = u"Rapha\u00...
bandang0/theia
theia/__init__.py
Python
gpl-3.0
397
[ "Gaussian" ]
c981d7eb5560646d967da3d6cde727a3c15285aa7b7fe04c7d3ca2cacdec0734
#!/usr/bin/env python3 # # Copyright (C) 2020(H) # Institute Jozef Stefan # Max Planck Institute for Polymer Research # Copyright (C) 2013-2017(H) # Max Planck Institute for Polymer Research # # This file is part of ESPResSo++. # # ESPResSo++ is free software: you can redistribute it and/or modify # ...
espressopp/espressopp
testsuite/FixedLocalTuple/testFixedLocalTupleList.py
Python
gpl-3.0
4,639
[ "ESPResSo" ]
26f8630b38eb75dc2f307209b3c8e33c7897d747c0db2bdad031104566c488d2
#!/usr/bin/env python # # This file is part of the Fun SDK (fsdk) project. The complete source code is # available at https://github.com/luigivieira/fsdk. # # Copyright (c) 2016-2017, Luiz Carlos Vieira (http://www.luiz.vieira.nom.br) # # MIT License # # Permission is hereby granted, free of charge, to any person obtai...
luigivieira/fsdk
fsdk/detectors/immersion.py
Python
mit
15,698
[ "Gaussian" ]
60a09440c238882c701c9a968975b6effe5dd65b21d372d77dd3b7616a577a75
# Licensed under a 3-clause BSD style license - see LICENSE.rst import functools import types import warnings import numpy as np from ..units.core import Unit, UnitsError from ..units.quantity import Quantity from ..utils import lazyproperty from ..utils.exceptions import AstropyUserWarning from ..utils.misc import I...
DougBurke/astropy
astropy/constants/constant.py
Python
bsd-3-clause
8,583
[ "Gaussian" ]
fbeda3e7dfbc977ade53fd2fb43d3f9bcbb3543e01aa09bbcd2288fca59c2292
""" This module contain solvers for all kinds of equations: - algebraic or transcendental, use solve() - recurrence, use rsolve() - differential, use dsolve() - nonlinear (numerically), use nsolve() (you will need a good starting point) """ from __future__ import print_function, division f...
ga7g08/sympy
sympy/solvers/solvers.py
Python
bsd-3-clause
121,880
[ "Gaussian" ]
23c58e945f15881b6011f739df804a5ffef6ae95fc0dd8246c2180f3efe00fab
# coding=utf-8 import numpy as np from mpi4py import MPI from petsc4py import PETSc from numpy import pi from src import stokes_flow as sf from src import geo from tqdm import tqdm # from multiprocessing import cpu_count, Pool # from numba import jit # import numexpr as ne # from numpy import linalg as LA def delta...
pcmagic/stokes_flow
src/StokesFlowMethod_bck.py
Python
mit
70,276
[ "DIRAC" ]
9961fdb41f6e7841ecb038f29f627627c03b2066bd47493fe05c4c1e614c36d4
# ------------------------------------------------------------------------- # Copyright (C) 2005-2013 Martin Strohalm <www.mmass.org> # 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 Foundat...
lukauskas/mMass-fork
mspy/mod_signal.py
Python
gpl-3.0
20,335
[ "Gaussian" ]
705442d9722acf8c813b96ac3dcdd15a3590d7434f5e1875a17112b6952bb6c3
import pytest import cocrawler.surt as surt def netloc1(netloc, parse): test_parse = surt.parse_netloc(netloc) assert test_parse == parse def netloc2(netloc, parse): ''' Bi-directional test ''' test_parse = surt.parse_netloc(netloc) assert test_parse == parse test_unparse = surt.unp...
cocrawler/cocrawler
tests/unit/test_surt.py
Python
apache-2.0
9,063
[ "VisIt" ]
5b363ad2b5ecadb9a0435ecce24cd383b8cfc34a0360efdbe3a488284dbdfc99
import numpy as np import matplotlib.pyplot as plt class TwoLayerNet(object): """ A two-layer fully-connected neural network. The net has an input dimension of N, a hidden layer dimension of H, and performs classification over C classes. We train the network with a softmax loss function and L2 regularization ...
Alexoner/mooc
cs231n/2016/assignment1/cs231n/classifiers/neural_net.py
Python
apache-2.0
11,432
[ "NEURON" ]
08882b0d8d91e2257b6f5b9a628bbeab09f4f1e3734387c02b9b39b8a2658124
from __future__ import absolute_import from .gaussian import gauss_test from .perceptron import neural_net_test from .nearest_neighbor import knn_test from .decision_tree import decision_tree_test CLASSIFIERS = { 'knn': knn_test, 'gauss': gauss_test, 'dtree': decision_tree_test, 'nnet': neural_net_test...
all-umass/superman
superman/classifiers/__init__.py
Python
mit
323
[ "Gaussian" ]
878bd62340ec8c4f4d44e5293514dc6e30391dd1f1ade5285a3e434341edf72c
# Copyright 2014-2019 The PySCF Developers. All Rights Reserved. # # 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 appl...
sunqm/pyscf
pyscf/adc/test/test_radc/test_H2O_radc_ip.py
Python
apache-2.0
3,400
[ "PySCF" ]
35df0bbbbe5d2b8ef8a69d9c1cacf0b9b05c56cee2b3dbe63f983434f80fcd04
#!/usr/bin/env python import json import vtk import sys if len(sys.argv) != 4: print('requires 3 arguments: .mesh file, .param file, output vtu file') exit(-1) #open topology file with open(sys.argv[1]) as f: mesh = json.load(f) #open parameter file with open(sys.argv[2]) as f: param = json.load(f)...
Chrismarsh/mesher
tools/mesh2vtu.py
Python
gpl-3.0
2,439
[ "VTK" ]
2a59b7c380f449a6ffb516694ae896571bc0d236786a37e56a875c19eec283a0
# This file is part of the Trezor project. # # Copyright (C) 2012-2018 SatoshiLabs and contributors # # This library is free software: you can redistribute it and/or modify # it under the terms of the GNU Lesser General Public License version 3 # as published by the Free Software Foundation. # # This library is distrib...
jhoenicke/python-trezor
trezorlib/client.py
Python
lgpl-3.0
12,468
[ "VisIt" ]
e2dd6a06d663c6510edc8c15bef00a2f102222eca63291599b5b6753f433ec84
# # Copyright 2019, 2021 Lars Pastewka (U. Freiburg) # # matscipy - Materials science with Python at the atomic-scale # https://github.com/libAtoms/matscipy # # 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...
libAtoms/matscipy
scripts/diffusion/rms.py
Python
lgpl-2.1
2,011
[ "ASE", "Matscipy" ]
439a33c7b1671cca01396db0f7f670fdd5197859ed1a8c12192d54bb3063829b
#! /usr/bin/env python from gammalib import * from math import * # ====================== # # Test Gaussian gradient # # ====================== # def gauss(dir, sigma): """ Test Gaussian gradient. """ # Compute derivative dh = 0.0001 s = GSkyDir() f1 = GModelSpatialGauss(s, sigma) f2 ...
cdeil/gammalib
inst/cta/test/test_gauss.py
Python
gpl-3.0
2,325
[ "Gaussian" ]
37e57987d7409d9d0aa8476c8e981e93e22051d862323f803796788b2fd1ae5c
from ase.structure import molecule from ase.parallel import rank, barrier from gpaw import GPAW, FermiDirac from gpaw.test import equal, gen # Generate setup for oxygen with a core-hole: gen('O', name='fch1s', xcname='PBE', corehole=(1, 0, 1.0)) atoms = molecule('H2O') atoms.center(vacuum=2.5) calc = GPAW(xc='PBE')...
ajylee/gpaw-rtxs
gpaw/test/h2o_dks.py
Python
gpl-3.0
1,389
[ "ASE", "GPAW" ]
e0003aa68557c2b31d016dc53d4dcaea75c235e7d910d1a4b813d352aa88eaf8
# -*- coding: utf-8 -*- r""" .. _tut-mvpa: =============== Decoding (MVPA) =============== .. include:: ../../links.inc Design philosophy ================= Decoding (a.k.a. MVPA) in MNE largely follows the machine learning API of the scikit-learn package. Each estimator implements ``fit``, ``transform``, ``fit_trans...
mne-tools/mne-python
tutorials/machine-learning/50_decoding.py
Python
bsd-3-clause
16,736
[ "VisIt" ]
96974113d4059c6515c92aee71c4927bb935e2f1e977a0b36ee9923462d7c60d
# Copyright 2013-2021 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 RRhdf5filters(RPackage): """HDF5 Compression Filters Provides a collection of compres...
LLNL/spack
var/spack/repos/builtin/packages/r-rhdf5filters/package.py
Python
lgpl-2.1
896
[ "Bioconductor" ]
b930f7c7fdbf9753de8ed7d7416dc419a20884e29923472eaff16b21cc30c4d2
# Autodetecting setup.py script for building the Python extensions # import sys, os, importlib.machinery, re, optparse from glob import glob import importlib._bootstrap import importlib.util import sysconfig from distutils import log from distutils import text_file from distutils.errors import * from distutils.core i...
tpsatish95/Python-Workshop
Python Environment Setup/Alternate/1. Python/1. Installer/Python-3.4.0(Linux)/setup.py
Python
apache-2.0
96,677
[ "VisIt" ]
cc08a983c5b250ccea8d4429805499e462fd9ce0dcac0f94183c87180a97c45d
import pytest from pysisyphus.helpers import geom_loader from pysisyphus.run import run_from_dict from pysisyphus.testing import using @using("pyscf") @pytest.mark.parametrize("coord_type, cos_type", [("dlc", "gs"), ("cart", "neb")]) def test_preopt(coord_type, cos_type, this_dir): run_dict = { "geom": {...
eljost/pysisyphus
tests/test_preopt/test_preopt.py
Python
gpl-3.0
1,607
[ "PySCF" ]
02d7033f40accb9c004a5b52eac7a5bed852df3419d12b560fd47e3a2eaf0ca0
# cell_test_util.py --- # # Filename: cell_test_util.py # Description: Utility functions for testing single cells # Author: # Maintainer: # Created: Mon Oct 15 15:03:09 2012 (+0530) # Version: # Last-Updated: Thu Jul 18 18:36:07 2013 (+0530) # By: subha # Update #: 299 # URL: # Keywords: # Compatib...
dilawar/moose-full
moose-examples/traub_2005/py/cell_test_util.py
Python
gpl-2.0
8,987
[ "MOOSE", "NEURON" ]
ad82bd0c5772285cf2a248763fe61abb1593674d45d05ac55eb5e6dbbc68cfcd
# emacs: -*- mode: python; py-indent-offset: 4; indent-tabs-mode: nil -*- # vi: set ft=python sts=4 ts=4 sw=4 et: """Provides interfaces to various commands provided by FreeSurfer Change directory to provide relative paths for doctests >>> import os >>> filepath = os.path.dirname( os.path.realpath( __file__ )...
sgiavasis/nipype
nipype/interfaces/freesurfer/preprocess.py
Python
bsd-3-clause
92,272
[ "Gaussian" ]
014ef0c3ed876a2b6776e570d9c4deab79c03b882cd030fafd0501b157664df5
# Licensed under a 3-clause BSD style license - see LICENSE.rst """ Tests that relate to fitting models with quantity parameters """ import numpy as np import pytest from astropy.modeling import models from astropy import units as u from astropy.units import UnitsError from astropy.tests.helper import assert_quantit...
bsipocz/astropy
astropy/modeling/tests/test_quantities_fitting.py
Python
bsd-3-clause
6,571
[ "Gaussian" ]
62ba43e175164f45da3d0816a955bbcf4b5823d766b0fa9622aaeba8b9c660ba
#!/usr/bin/env python3 from tkinter import * from tkinter import messagebox, filedialog, Menu import tkinter.ttk as ttk #from tkinter.ttk import * import os import constants as co #os.chdir(os.path.dirname(__file__)) class q2mm_gui(): def __init__(self): self.anchor = W self.cur_dir = os.g...
ericchansen/q2mm
q2mm/gui.py
Python
mit
13,585
[ "Amber", "Gaussian", "Jaguar", "MacroModel", "PySCF", "TINKER" ]
3f3ebcea9fa3c66b4e25e21751be2f5634b470b6576fd92c588a465d468305b4
"""The Cauchy distribution.""" from equadratures.distributions.template import Distribution from equadratures.distributions.recurrence_utils import custom_recurrence_coefficients import numpy as np from scipy.stats import cauchy RECURRENCE_PDF_SAMPLES = 8000 class Cauchy(Distribution): """ The class defines a ...
Effective-Quadratures/Effective-Quadratures
equadratures/distributions/cauchy.py
Python
lgpl-2.1
3,836
[ "Gaussian" ]
85b730df0e39bda251068d50624f8c11b643af5e96a765891fbde64514993b77
# # Licensed to the Apache Software Foundation (ASF) under one or more # contributor license agreements. See the NOTICE file distributed with # this work for additional information regarding copyright ownership. # The ASF licenses this file to You under the Apache License, Version 2.0 # (the "License"); you may not us...
lukecwik/incubator-beam
sdks/python/apache_beam/transforms/ptransform.py
Python
apache-2.0
40,169
[ "VisIt" ]
b7b9ae22104051cfea63d216bd5ef1f4c8a288329d78d6099ed77b07aaf4f9a5
# Copyright (C) 2013-2017 2ndQuadrant Limited # # This file is part of Barman. # # Barman 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 versio...
infoxchange/barman
barman/output.py
Python
gpl-3.0
38,993
[ "ESPResSo" ]
3c3dd88651c9f769d02acdd6019468849292436fee116c8a1b8be29f76ca18b0
# 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
src/python/espressomd/cluster_analysis.py
Python
gpl-3.0
5,358
[ "ESPResSo" ]
b00015684afda6d580c62d06a2c2436f0e9f91bcf1b980b4ed57b5d4c40ff922
#!/usr/bin/env python # encoding: utf-8 r""" Woodward-Colella blast wave problem =================================== Solve the one-dimensional Euler equations for inviscid, compressible flow: .. math:: \rho_t + (\rho u)_x & = 0 \\ (\rho u)_t + (\rho u^2 + p)_x & = 0 \\ E_t + (u (E + p) )_x & = 0. The flu...
numerical-mathematics/ssp-lmm-vss_RR
woodward_colella_1d.py
Python
bsd-2-clause
6,304
[ "BLAST" ]
a8b1a168c848d86167f2eae81babb7ae20c39bc1f3cccd8403bab59e6bddf487
#!/usr/bin/env python # -*- coding: utf8 -*- from __future__ import print_function import numpy as np from netCDF4 import Dataset import mkCdf # EU15(15) = (/ "AT", "BE", "DK", "FI", "FR", "DE", "GR", "IE", "IT", & # "NL", "PT", "ES", "SE", "GB", "LU" /),& # EU27(27) = (/ EU15,"HU", "PL", "CY", ...
mifads/pyscripts
emxmisc/mkEUmask.py
Python
gpl-3.0
2,071
[ "NetCDF" ]
3646a42ab13c6f33502dcdd6ddebe0d9815a6073df55b2f36e30cac7e6f81d19
#!/usr/bin/env python #pylint: disable=missing-docstring ################################################################# # DO NOT MODIFY THIS HEADER # # MOOSE - Multiphysics Object Oriented Simulation Environment # # #...
Chuban/moose
python/chigger/tests/geometric/base/scale.py
Python
lgpl-2.1
1,612
[ "MOOSE", "VTK" ]
e99e1f4ef3e6c7d57927b48ee973f1a35ec3a1f8331c93a903d1aaf8a1bb93b2
#!/usr/bin/env python import sys import numpy as np try: # Matplotlib is not a dependency import matplotlib as mpl mpl.use('Agg') # force the antigrain backend except (ImportError, RuntimeError): mpl = None from ase.units import Bohr from gpaw.mpi import world, distribute_cpus from gpaw.utilities.to...
qsnake/gpaw
gpaw/test/parallel/ut_invops.py
Python
gpl-3.0
19,638
[ "ASE", "GPAW", "Gaussian" ]
17968035577501407f4ac83bc22b5b43c67d85ae0df76c101b486ae599392a5f
#!/usr/bin/env python from __future__ import print_function import os import sys import json import argparse import logging import fnmatch import rethinkdb LOG = logging.getLogger('shotgunCache') SCRIPT_DIR = os.path.dirname(__file__) DEFAULT_CONFIG_PATH = '~/shotguncache' CONFIG_PATH_ENV_KEY = 'SHOTGUN_CACHE_CONFIG...
moonbot/shotgun-cache-server
shotgunCache/main.py
Python
mit
23,605
[ "VisIt" ]
c4c2f6f7d269eb28f10050c9c481eec34104643e95e60aeed03e2ae3ab9d1f85
from constants import * import roles import random class KevinBotArgumentException(Exception): pass class KevinBotSettingException(Exception): pass class KevinBotPermissionException(Exception): pass class KevinBotGM: def __init__(self, commandHandler, channel): self.commandHandler = commandH...
t3nsor/kevinbot
kevinbot.py
Python
mit
31,843
[ "Brian" ]
a7806481d995ac7dbe9e8abe6e5de818558650f18f7dd146365f6dec0c18353d
import unittest from nose.tools import (assert_in, assert_raises, assert_equals) import io import logging import numpy from sknn.mlp import MultiLayerPerceptron as MLP from sknn.mlp import Regressor as MLPR from sknn.mlp import Classifier as MLPC from sknn.mlp import Layer as L import sknn.mlp class TestTrainingPr...
gticket/scikit-neuralnetwork
sknn/tests/test_training.py
Python
bsd-3-clause
3,171
[ "Gaussian" ]
97aae94bdb54acfe7476214e651031a2ee40427f294088d2dd59d3311803285e
# -*- coding: utf-8 -*- """Shortest paths and path lengths using A* ("A star") algorithm. """ # Copyright (C) 2004-2015 by # Aric Hagberg <hagberg@lanl.gov> # Dan Schult <dschult@colgate.edu> # Pieter Swart <swart@lanl.gov> # All rights reserved. # BSD license. from heapq import heappush, heappop fr...
LumPenPacK/NetworkExtractionFromImages
win_build/nefi2_win_amd64_msvc_2015/site-packages/networkx/algorithms/shortest_paths/astar.py
Python
bsd-2-clause
4,949
[ "VisIt" ]
4cca1c12fc8afea968b87eebb445ee455431aade97d71081bf07d1eb8726f3a9
import numpy as np import scipy as sp from abc import ABCMeta, abstractmethod class DataSet(object): def __init__(self, data = None, params=None): if data is None: self._data = [] self._params = [] elif params is None: self._data = data self._param...
mmechelke/bayesian_xfel
bxfel/model/optimize.py
Python
mit
27,125
[ "Gaussian" ]
9083066e2caeb6b02491d35808d7c2ea6ed424d5a723ba69fd6a9c8f0470d501
# -*- coding: utf-8 -*- # # (c) Copyright 2001-2009 Hewlett-Packard Development Company, L.P. # # 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 opt...
Alberto-Beralix/Beralix
i386-squashfs-root/usr/share/hplip/ui4/devmgr5.py
Python
gpl-3.0
79,729
[ "VisIt" ]
ef25f019526b874da436e4e8b4088d1db4be9847764a3eb1692c821ad2d108ea
# $Id$ # # Copyright (C) 2007-2008 Greg Landrum # @@ 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 Chem from rdkit.Chem import AllCh...
rdkit/rdkit-orig
rdkit/Chem/MolDb/Loader_orig.py
Python
bsd-3-clause
6,137
[ "RDKit" ]
124e01cd4670b8bff2de9d30a5445325087141b7d8bd00683842a57ca9ae724c
"""Handle extraction of final files from processing pipelines into storage. """ import datetime import os import toolz as tz from bcbio import log, utils from bcbio.upload import shared, filesystem, galaxy, s3 from bcbio.pipeline import run_info import bcbio.pipeline.datadict as dd _approaches = {"filesystem": files...
mjafin/bcbio-nextgen
bcbio/upload/__init__.py
Python
mit
23,416
[ "Galaxy" ]
d5cab79168d186df3d33bd0eadd7d96b77b33487b166086c1b4f0414ff2a7dd0
"""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 ...
costypetrisor/scikit-learn
sklearn/ensemble/forest.py
Python
bsd-3-clause
61,223
[ "Brian" ]
b54889dba9f3794b1715cc043634531bf06dcf5647bc5bb33f22c62947ec9c0f
UNIFORM = 'uniform' GAUSSIAN = 'gaussian' LORENTZIAN = 'lorentzian' # Distance is in mm, energy in MeV MM = 1 MEV = 1 STEP_DISTANCE = 1 # 1%/cm ABSORPTION_PROB = 0.001 # 10%/cm COLLISION_PROB = 0.01 COLLISION_DEPOSIT = 2 PROPAGATION_DEPOSIT = 0.15
DanielBrookRoberge/MonteCarloExamples
particle-beam/const.py
Python
mpl-2.0
250
[ "Gaussian" ]
955363759f1dae7adf6f1dda8c8cf63a4d42150df034d395a1b9dce5e00814f1
# # Run a tiny little web server to serve up json-wrapped wordspew. Usage: # python generatePhrasesWeb.py # then go to a web browser and visit: # http://localhost:8080/spew?getspew&num=20 # Adjust the num parameter to change the number of phrases that are spewed # # requires: the fabulous webpy module - see: http://web...
bhautikj/wordspew
examples/generatePhrasesWeb.py
Python
mit
942
[ "VisIt" ]
23e4c12a2673a7f64c03eb7a93881cdde381d9fa639ba8b231b887fb0074ea28
import unittest from os import path import os import numpy as np from netCDF4 import Dataset from pyproj import Proj from shyft.api import Calendar # from shyft.api import UtcPeriod # from shyft.api import TemperatureSource from shyft.api import TimeSeries from shyft.api import TimeAxis from shyft.api import point_int...
felixmatt/shyft
shyft/tests/test_netcdf_rw.py
Python
lgpl-3.0
37,160
[ "NetCDF" ]
defa2feed3dca01bba712c4c5064c72455c8a7477feec672537b5727a8ca141d
from __future__ import print_function from builtins import range import sys sys.path.insert(1,"../../") import h2o from tests import pyunit_utils import random import os def javapredict_dynamic_data(): # Generate random dataset dataset_params = {} dataset_params['rows'] = random.sample(list(range(5000,150...
nilbody/h2o-3
h2o-py/tests/testdir_javapredict/pyunit_javapredict_dynamic_data_paramsDL.py
Python
apache-2.0
3,492
[ "Gaussian" ]
870b15f81e9845c81d559df8fe394133b1f4688f2b8351ad76b4373bcbcdf137
# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- # vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 # # MDAnalysis --- https://www.mdanalysis.org # Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors # (see the file AUTHORS for the full list of names) # # Released under t...
MDAnalysis/mdanalysis
package/MDAnalysis/coordinates/DLPoly.py
Python
gpl-2.0
8,736
[ "DL_POLY", "MDAnalysis" ]
d0e5d8015e8ccdd40b75c2c56d90f0d53c433357dfc3a17ff7b7461b06408dcb
# -*- coding: utf-8 -*- """ Created on Fri Jul 27 10:08:25 2018 @author: cdeline Using pytest to create unit tests for modelchain. to run unit tests, run pytest from the command line in the bifacial_radiance directory to run coverage tests, run py.test --cov-report term-missing --cov=bifacial_radiance """ #from bi...
NREL/bifacial_radiance
tests/test_modelchain.py
Python
bsd-3-clause
1,912
[ "EPW" ]
03253d514e033f1006e7a765756cdfeb58df7714eee9d76a430a65cc5b30b857
#!/usr/bin/env python # Generic driver for the Neato XV-11 Robot Vacuum # Copyright (c) 2010 University at Albany. All right reserved. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are met: # * Redistributions of source c...
DakotaNelson/robo-games
neato_robot/neato_driver/src/neato_driver/neato_driver.py
Python
mit
17,741
[ "Amber" ]
c98493ef19f6a711bc14c4a5892e41d57d4b545c5e39da3be523b15e29b0c822
#!/usr/bin/env python # Copyright 2014-2018 The PySCF Developers. All Rights Reserved. # # 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 # # U...
sunqm/pyscf
pyscf/dft/test/test_xcfun.py
Python
apache-2.0
21,271
[ "PySCF" ]
0b575bdcc38201fe3daba0e87c9d7c9619be5504f89a8c699413cca40af1caa6
#!/usr/bin/env python # Copyright 2014-2019 The PySCF Developers. All Rights Reserved. # # 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 # # U...
gkc1000/pyscf
pyscf/prop/efg/dhf.py
Python
apache-2.0
3,798
[ "PySCF" ]
5f6a4115a597bd5a6d2bcac58a8cd624c95f42282502a55bf0ae41432f69abaa
#!/usr/bin/env python # Copyright 2014-2019,2021 The PySCF Developers. All Rights Reserved. # # 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 ...
sunqm/pyscf
pyscf/pbc/df/df.py
Python
apache-2.0
42,136
[ "Gaussian", "PySCF" ]
d38f7a40d2f99cf1bc70c0de44384c151af479b770633287c46606710f9d9ce3
## INFO ######################################################################## ## ## ## cutils ## ## ====== ...
petervaro/cutils
pycutils/cutils/internal/table.py
Python
gpl-3.0
8,596
[ "VisIt" ]
42b1c19545720d7b345db6b54ec0771e2b59b8b2a2929a08c63aeaf236cd8c8b