repo stringlengths 2 99 | file stringlengths 13 225 | code stringlengths 0 18.3M | file_length int64 0 18.3M | avg_line_length float64 0 1.36M | max_line_length int64 0 4.26M | extension_type stringclasses 1
value |
|---|---|---|---|---|---|---|
espressopp | espressopp-master/src/analysis/RadGyrXProfilePI.py | # Copyright (C) 2017,2018
# 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, either version 3 of the Licen... | 2,943 | 37.736842 | 165 | py |
espressopp | espressopp-master/src/analysis/AnalysisBase.py | # Copyright (C) 2012,2013,2017
# 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 ... | 3,249 | 31.5 | 112 | py |
espressopp | espressopp-master/src/analysis/PressureTensorMultiLayer.py | # Copyright (C) 2012,2013,2016
# 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 ... | 3,797 | 35.873786 | 105 | py |
espressopp | espressopp-master/src/analysis/KineticEnergy.py | # Copyright (C) 2015
# Jakub Krajniak (jkrajniak at gmail.com)
#
# 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
... | 2,031 | 34.034483 | 74 | py |
espressopp | espressopp-master/src/analysis/Velocities.py | # 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 the G... | 2,197 | 30.855072 | 105 | py |
espressopp | espressopp-master/src/analysis/NPartSubregion.py | # Copyright (C) 2017,2018
# 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, either version 3 of the Licen... | 3,533 | 44.307692 | 184 | py |
espressopp | espressopp-master/src/analysis/LBOutputScreen.py | # Copyright (C) 2012-2016
# Max Planck Institute for Polymer Research
# Copyright (C) 2008-2011
# 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 the GNU Gen... | 2,490 | 37.921875 | 105 | py |
espressopp | espressopp-master/src/analysis/Test.py | # Copyright (C) 2012,2013,2017
# 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 ... | 1,662 | 31.607843 | 105 | py |
espressopp | espressopp-master/src/analysis/Temperature.py | # Copyright (C) 2017
# Jakub Krajniak (jkrajniak at gmail.com)
# Copyright (C) 2012,2013,2017
# 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 soft... | 3,018 | 30.447917 | 112 | py |
espressopp | espressopp-master/src/analysis/ConfigsParticleDecomp.py | # 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 the G... | 2,838 | 29.858696 | 110 | py |
espressopp | espressopp-master/src/analysis/PotentialEnergy.py | # Copyright (C) 2015
# Jakub Krajniak (jkrajniak at gmail.com)
#
# 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
... | 2,570 | 37.954545 | 100 | py |
espressopp | espressopp-master/src/analysis/ConfigurationsExt.py | # Copyright (C) 2012,2013,2016
# 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 ... | 3,337 | 27.288136 | 105 | py |
espressopp | espressopp-master/src/analysis/MeanSquareInternalDist.py | # 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 the G... | 2,007 | 34.857143 | 105 | py |
espressopp | espressopp-master/src/analysis/Energy.py | # Copyright (C) 2012,2013,2016
# 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 ... | 3,080 | 26.756757 | 72 | py |
espressopp | espressopp-master/src/analysis/IntraChainDistSq.py | # 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 the G... | 1,943 | 31.4 | 105 | py |
espressopp | espressopp-master/src/analysis/StaticStructF.py | # 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 the G... | 3,673 | 30.947826 | 113 | py |
espressopp | espressopp-master/src/analysis/RadialDistrF.py | # 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 the G... | 1,893 | 29.548387 | 108 | py |
espressopp | espressopp-master/src/analysis/MeanSquareDispl.py | # 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 the G... | 2,580 | 30.47561 | 110 | py |
espressopp | espressopp-master/src/analysis/XDensity.py | # 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 the G... | 1,807 | 28.639344 | 108 | py |
espressopp | espressopp-master/src/analysis/Autocorrelation.py | # 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 the G... | 2,187 | 28.567568 | 110 | py |
espressopp | espressopp-master/src/analysis/LBOutputVzOfX.py | # Copyright (C) 2012-2016
# Max Planck Institute for Polymer Research
# Copyright (C) 2008-2011
# 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 the GNU Gen... | 2,369 | 36.619048 | 105 | py |
espressopp | espressopp-master/src/analysis/NeighborFluctuation.py | # 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 the G... | 1,802 | 33.018868 | 105 | py |
espressopp | espressopp-master/src/analysis/XPressure.py | # 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 the G... | 1,803 | 28.57377 | 108 | py |
espressopp | espressopp-master/src/analysis/OrderParameter.py | # 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 the G... | 2,516 | 36.014706 | 147 | py |
espressopp | espressopp-master/src/analysis/__init__.py | # Copyright (C) 2012-2018
# Max Planck Institute for Polymer Research
# Copyright (C) 2008-2011
# 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 the GNU General... | 3,120 | 42.347222 | 72 | py |
espressopp | espressopp-master/src/analysis/SystemMonitor.py | # Copyright (c) 2015
# Jakub Krajniak (jkrajniak at gmail.com)
#
# 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
... | 4,482 | 36.358333 | 98 | py |
espressopp | espressopp-master/src/analysis/LBOutput.py | # Copyright (C) 2012-2016 Max Planck Institute for Polymer Research
# Copyright (C) 2008-2011 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 the GNU General Public Li... | 2,268 | 41.018519 | 166 | py |
espressopp | espressopp-master/src/analysis/Pressure.py | # 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 the G... | 1,632 | 31.66 | 105 | py |
espressopp | espressopp-master/src/analysis/XTemperature.py | # 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 the G... | 1,840 | 29.180328 | 110 | py |
espressopp | espressopp-master/src/analysis/ParticleRadiusDistribution.py | # 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 the G... | 1,821 | 34.72549 | 105 | py |
espressopp | espressopp-master/src/analysis/LBOutputVzInTime.py | # Copyright (C) 2012-2016
# Max Planck Institute for Polymer Research
# Copyright (C) 2008-2011
# 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 the GNU Gen... | 2,390 | 36.952381 | 105 | py |
espressopp | espressopp-master/src/analysis/Configurations.py | # Copyright (C) 2012,2013,2016
# 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 ... | 3,386 | 27.70339 | 112 | py |
espressopp | espressopp-master/src/analysis/MaxPID.py | # 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 the G... | 1,615 | 30.686275 | 105 | py |
espressopp | espressopp-master/src/analysis/Viscosity.py | # 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 the G... | 2,328 | 28.858974 | 110 | py |
espressopp | espressopp-master/src/analysis/VelocityAutocorrelation.py | # 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 the G... | 1,836 | 34.326923 | 110 | py |
espressopp | espressopp-master/src/analysis/AdressDensity.py | # Copyright (C) 2016
# 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, either version 3 of the License, o... | 2,909 | 34.060241 | 171 | py |
espressopp | espressopp-master/src/analysis/ConfigurationsExtAdress.py | # Copyright (C) 2012,2013,2016
# 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... | 3,643 | 28.868852 | 105 | py |
espressopp | espressopp-master/src/esutil/RNG.py | # Copyright (C) 2012,2013,2019
# 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 ... | 1,767 | 31.740741 | 77 | py |
espressopp | espressopp-master/src/esutil/GammaVariate.py | # 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... | 1,686 | 31.442308 | 105 | py |
espressopp | espressopp-master/src/esutil/UniformOnSphere.py | # 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... | 1,465 | 31.577778 | 73 | py |
espressopp | espressopp-master/src/esutil/Grid.py | # 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... | 1,408 | 29.630435 | 78 | py |
espressopp | espressopp-master/src/esutil/__init__.py | # 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... | 2,899 | 28.896907 | 136 | py |
espressopp | espressopp-master/src/esutil/Collectives.py | # 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... | 1,751 | 32.692308 | 78 | py |
espressopp | espressopp-master/src/esutil/NormalVariate.py | # 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... | 1,741 | 32.5 | 105 | py |
espressopp | espressopp-master/src/vectorization/VerletList.py | # Copyright (C) 2019-2020
# Max Planck Institute for Polymer Research & JGU Mainz
# Copyright (C) 2012,2013,2015,2016
# 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++.
#
# ... | 4,379 | 30.73913 | 116 | py |
espressopp | espressopp-master/src/vectorization/__init__.py | # Copyright (C) 2019-2020
# Max Planck Institute for Polymer Research & JGU Mainz
#
# 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 ... | 1,002 | 39.12 | 72 | py |
espressopp | espressopp-master/src/vectorization/Vectorization.py | # Copyright (C) 2019-2020
# Max Planck Institute for Polymer Research & JGU Mainz
#
# 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 ... | 2,018 | 33.220339 | 108 | py |
espressopp | espressopp-master/src/vectorization/interaction/LennardJones.py | # Copyright (C) 2019-2020
# Max Planck Institute for Polymer Research & JGU Mainz
#
# 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 ... | 3,234 | 42.716216 | 112 | py |
espressopp | espressopp-master/src/vectorization/interaction/__init__.py | # Copyright (C) 2019-2020
# Max Planck Institute for Polymer Research & JGU Mainz
#
# 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 ... | 924 | 39.217391 | 72 | py |
espressopp | espressopp-master/src/main/_setup.py | # 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... | 4,037 | 34.421053 | 122 | py |
espressopp | espressopp-master/src/main/__init__.py | # 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... | 871 | 38.636364 | 73 | py |
espressopp | espressopp-master/src/bc/SlabBC.py | # Copyright (C) 2014
# Pierre de Buyl
# 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 ... | 2,456 | 30.909091 | 132 | py |
espressopp | espressopp-master/src/bc/__init__.py | # 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... | 1,048 | 36.464286 | 73 | py |
espressopp | espressopp-master/src/bc/BC.py | # 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... | 3,539 | 34.4 | 132 | py |
espressopp | espressopp-master/src/bc/OrthorhombicBC.py | # 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... | 2,471 | 31.96 | 132 | py |
espressopp | espressopp-master/bench/lennard_jones/gen_lennard_jones.py | #!/usr/bin/env python
###########################################################################
# #
# This Python script generates an input file to be used for #
# LAMMPS or ESPRESSO++ ... | 5,494 | 35.151316 | 110 | py |
espressopp | espressopp-master/bench/lennard_jones/espressopp/espressopp_lennard_jones.py | #!/usr/bin/env python2
#
# 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
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation,... | 6,005 | 34.122807 | 106 | py |
espressopp | espressopp-master/bench/polymer_melt/gen_polymer_melt.py | #!/usr/bin/env python
"""This Python script generates input files for ESPResSo++, ESPResSo,
LAMMPS and GROMACS."""
import sys
chains = 200
monomers = 200
num_particles = chains * monomers
Lx = Ly = Lz = 36.1033
###############################################################################
# ... | 3,601 | 28.768595 | 95 | py |
espressopp | espressopp-master/bench/polymer_melt/espressopp/espressopp_polymer_melt_tabulated.py | #!/usr/bin/env python2
#
# 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
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation,... | 6,896 | 34.551546 | 119 | py |
espressopp | espressopp-master/bench/polymer_melt/espressopp/espressopp_polymer_melt.py | #!/usr/bin/env python2
#
# 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
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation,... | 6,057 | 35.715152 | 119 | py |
espressopp | espressopp-master/contrib/mpi4py/__init__.py | 0 | 0 | 0 | py | |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/setup.py | #!/usr/bin/env python
# Author: Lisandro Dalcin
# Contact: dalcinl@gmail.com
__doc__ = \
"""
Python bindings for MPI
"""
import sys
import os
import re
try:
import setuptools
except ImportError:
setuptools = None
pyver = sys.version_info[:2]
if pyver < (2, 6) or (3, 0) <= pyver < (3, 2):
raise RuntimeE... | 19,092 | 31.035235 | 70 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/src/__main__.py | # Author: Lisandro Dalcin
# Contact: dalcinl@gmail.com
"""
Run some benchmarks and tests
"""
import sys as _sys
def helloworld(comm, args=None, verbose=True):
"""
Hello, World! using MPI
"""
from . import MPI
from optparse import OptionParser
parser = OptionParser(prog="mpi4py helloworld")
... | 5,800 | 33.325444 | 79 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/src/__init__.py | # Author: Lisandro Dalcin
# Contact: dalcinl@gmail.com
"""
This is the **MPI for Python** package.
What is *MPI*?
==============
The *Message Passing Interface*, is a standardized and portable
message-passing system designed to function on a wide variety of
parallel computers. The standard defines the syntax and sem... | 6,456 | 30.497561 | 70 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_msgspec.py | from mpi4py import MPI
import mpiunittest as unittest
from arrayimpl import allclose
import sys
typemap = MPI._typedict
try:
import array
HAVE_ARRAY = True
except ImportError:
HAVE_ARRAY = False
try:
import numpy
HAVE_NUMPY = True
except ImportError:
HAVE_NUMPY = False
def Sendrecv(smsg, rmsg... | 17,361 | 34.72428 | 68 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/arrayimpl.py | from mpi4py import MPI
try:
from collections import OrderedDict
except ImportError:
OrderedDict = dict
__all__ = ['TypeMap', 'ArrayTypes', 'allclose']
TypeMap = OrderedDict([
('b', MPI.SIGNED_CHAR),
('h', MPI.SHORT),
('i', MPI.INT),
('l', MPI.LONG),
('q', MPI.LONG_LONG),
('f', MPI.FLOA... | 3,861 | 24.746667 | 59 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_io.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
import os, tempfile
class BaseTestIO(object):
COMM = MPI.COMM_NULL
FILE = MPI.FILE_NULL
prefix = 'mpi4py-'
def setUp(self):
comm = self.COMM
fname = None
if comm.Get_rank() == 0:
fd, fname = te... | 15,283 | 34.962353 | 76 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_pickle.py | from mpi4py import MPI
import mpiunittest as unittest
import sys
try:
import cPickle
except ImportError:
cPickle = None
try:
import pickle as pyPickle
except ImportError:
pyPickle = None
try:
import dill
except ImportError:
dill = None
try:
import marshal
except ImportError:
marshal... | 5,376 | 26.716495 | 67 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_datatype.py | from mpi4py import MPI
import mpiunittest as unittest
datatypes_c = [
MPI.CHAR, MPI.WCHAR,
MPI.SIGNED_CHAR, MPI.SHORT, MPI.INT, MPI.LONG,
MPI.UNSIGNED_CHAR, MPI.UNSIGNED_SHORT, MPI.UNSIGNED, MPI.UNSIGNED_LONG,
MPI.LONG_LONG, MPI.UNSIGNED_LONG_LONG,
MPI.FLOAT, MPI.DOUBLE, MPI.LONG_DOUBLE,
]
datatypes_c99 = [
MPI.C_BOOL... | 16,240 | 37.214118 | 89 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_win.py | from mpi4py import MPI
import mpiunittest as unittest
try:
from sys import getrefcount
except ImportError:
class getrefcount(object):
def __init__(self, arg):
pass
def __eq__(self, other):
return True
def __add__(self, other):
return self
def _... | 8,346 | 29.6875 | 79 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_rc.py | from mpi4py import rc
import mpiunittest as unittest
class TestRC(unittest.TestCase):
def testRC1(self):
rc(initialize = rc.initialize)
rc(threads = rc.threads)
rc(thread_level = rc.thread_level)
rc(finalize = rc.finalize)
rc(fast_reduce = rc.fast_reduce)
... | 595 | 23.833333 | 43 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_obj_inter.py | from mpi4py import MPI
import mpiunittest as unittest
from functools import reduce
cumsum = lambda seq: reduce(lambda x, y: x+y, seq, 0)
cumprod = lambda seq: reduce(lambda x, y: x*y, seq, 1)
_basic = [None,
True, False,
-7, 0, 7, 2**31,
-2**63+1, 2**63-1,
-2.17, 0.0, 3.14,
... | 9,351 | 37.485597 | 90 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_attributes.py | from mpi4py import MPI
import mpiunittest as unittest
class BaseTestCommAttr(object):
keyval = MPI.KEYVAL_INVALID
def tearDown(self):
self.comm.Free()
if self.keyval != MPI.KEYVAL_INVALID:
self.keyval = MPI.Comm.Free_keyval(self.keyval)
self.assertEqual(self.keyval, MP... | 6,481 | 32.071429 | 69 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_dynproc.py | from mpi4py import MPI
import mpiunittest as unittest
try:
import socket
except ImportError:
socket = None
class TestDPM(unittest.TestCase):
message = [
None,
True, False,
-7, 0, 7,
-2**63+1, 2**63-1,
-2.17, 0.0, 3.14,
1+2j, 2-3j,
'mpi4py',
(... | 6,716 | 31.606796 | 70 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_threads.py | try:
import threading as _threading
_HAS_THREADING = True
except ImportError:
import dummy_threading as _threading
_HAS_THREADING = False
Thread = _threading.Thread
try:
current_thread = _threading.current_thread # Py 3.X
except AttributeError:
current_thread = _threading.currentThread # Py 2.... | 2,397 | 25.94382 | 64 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_objmodel.py | from mpi4py import MPI
import mpiunittest as unittest
import sys
class TestObjModel(unittest.TestCase):
objects = [
MPI.Status(),
MPI.DATATYPE_NULL,
MPI.REQUEST_NULL,
MPI.INFO_NULL,
MPI.ERRHANDLER_NULL,
MPI.GROUP_NULL,
MPI.WIN_NULL,
MPI.OP_NULL,
... | 3,601 | 30.051724 | 56 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_comm.py | from mpi4py import MPI
import mpiunittest as unittest
class TestCommNull(unittest.TestCase):
def testContructor(self):
comm = MPI.Comm()
self.assertEqual(comm, MPI.COMM_NULL)
self.assertFalse(comm is MPI.COMM_NULL)
def construct(): MPI.Comm((1,2,3))
self.assertRaises(TypeEr... | 6,578 | 29.887324 | 70 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_mem.py | from mpi4py import MPI
import mpiunittest as unittest
class TestMemory(unittest.TestCase):
def testMemory1(self):
for size in range(0, 10000, 100):
if size == 0: size = 1
try:
mem1 = MPI.Alloc_mem(size)
self.assertEqual(len(mem1), size)
... | 781 | 26.928571 | 57 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_comm_topo.py | from mpi4py import MPI
import mpiunittest as unittest
class BaseTestTopo(object):
COMM = MPI.COMM_NULL
def checkFortran(self, oldcomm):
fint = oldcomm.py2f()
newcomm = MPI.Comm.f2py(fint)
self.assertEqual(newcomm, oldcomm)
self.assertEqual(type(newcomm), type(oldcomm))
de... | 8,240 | 37.330233 | 92 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_group.py | from mpi4py import MPI
import mpiunittest as unittest
class BaseTestGroup(object):
def testProperties(self):
group = self.GROUP
self.assertEqual(group.Get_size(), group.size)
self.assertEqual(group.Get_rank(), group.rank)
def testCompare(self):
results = (MPI.IDENT, MPI.SIMILA... | 6,325 | 34.539326 | 78 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_errhandler.py | from mpi4py import MPI
import mpiunittest as unittest
class TestErrhandler(unittest.TestCase):
def testPredefined(self):
self.assertFalse(MPI.ERRHANDLER_NULL)
self.assertTrue(MPI.ERRORS_ARE_FATAL)
self.assertTrue(MPI.ERRORS_RETURN)
def testCommGetSetErrhandler(self):
for COMM ... | 2,732 | 34.038462 | 79 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_fortran.py | from mpi4py import MPI
import mpiunittest as unittest
class BaseTestFortran(object):
HANDLES = []
def testFortran(self):
for handle1 in self.HANDLES:
try:
fint = handle1.py2f()
except NotImplementedError:
continue
handle2 = type(handle... | 2,398 | 27.223529 | 64 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_pack.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
import struct
class BaseTestPack(object):
COMM = MPI.COMM_NULL
def testPackSize(self):
for array in arrayimpl.ArrayTypes:
for typecode, datatype in arrayimpl.TypeMap.items():
itemsize = struct.calcsize(... | 5,380 | 43.106557 | 94 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_ctypes.py | from mpi4py import MPI
import mpiunittest as unittest
try:
import ctypes
except ImportError:
ctypes = None
class TestCTYPES(unittest.TestCase):
objects = [
MPI.DATATYPE_NULL,
MPI.INT,
MPI.DOUBLE,
MPI.REQUEST_NULL,
MPI.INFO_NULL,
MPI.INFO_ENV,
MPI.ERR... | 1,689 | 27.166667 | 70 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_nb_buf.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
from functools import reduce
prod = lambda sequence,start=1: reduce(lambda x, y: x*y, sequence, start)
def maxvalue(a):
try:
typecode = a.typecode
except AttributeError:
typecode = a.dtype.char
if typecode == ('f'):
... | 26,348 | 42.988314 | 84 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/mpiunittest.py | import sys, os, glob
import unittest
class TestCase(unittest.TestCase):
def assertRaisesMPI(self, IErrClass, callableObj, *args, **kwargs):
from mpi4py.MPI import Exception as excClass, Get_version
try:
callableObj(*args, **kwargs)
except NotImplementedError:
if Get... | 2,537 | 33.297297 | 73 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_p2p_buf.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
class BaseTestP2PBuf(object):
COMM = MPI.COMM_NULL
def testSendrecv(self):
size = self.COMM.Get_size()
rank = self.COMM.Get_rank()
dest = (rank + 1) % size
source = (rank - 1) % size
for array in a... | 14,397 | 41.597633 | 81 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_rma.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
typemap = MPI._typedict
def mkzeros(n):
import sys
if not hasattr(sys, 'pypy_version_info'):
return bytearray(n)
return b'\0' * n
def memzero(m):
n = len(m)
if n == 0: return
try:
zero = b'\0'
m[0] ... | 11,399 | 33.650456 | 87 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_p2p_buf_matched.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
class TestMessage(unittest.TestCase):
def testMessageNull(self):
null = MPI.MESSAGE_NULL
self.assertFalse(null)
null2 = MPI.Message()
self.assertEqual(null, null2)
null3 = MPI.Message(null)
self.... | 7,062 | 35.786458 | 67 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_grequest.py | from mpi4py import MPI
import mpiunittest as unittest
class GReqCtx(object):
source = 3
tag = 7
completed = False
cancel_called = False
free_called = False
def query(self, status):
status.Set_source(self.source)
status.Set_tag(self.tag)
def free(self):
self.fre... | 2,353 | 28.797468 | 66 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_request.py | from mpi4py import MPI
import mpiunittest as unittest
class TestRequest(unittest.TestCase):
def setUp(self):
self.REQUEST = MPI.Request()
self.STATUS = MPI.Status()
def testWait(self):
self.REQUEST.Wait()
self.REQUEST.Wait(None)
self.REQUEST.Wait(self.STATUS)
... | 4,359 | 35.949153 | 72 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_ngh_buf.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
def create_topo_comms(comm):
size = comm.Get_size()
rank = comm.Get_rank()
# Cartesian
n = int(size**1/2.0)
m = int(size**1/3.0)
if m*m*m == size:
dims = [m, m, m]
elif n*n == size:
dims = [n, n]
else... | 7,547 | 39.363636 | 92 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_rma_nb.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
def mkzeros(n):
import sys
if not hasattr(sys, 'pypy_version_info'):
return bytearray(n)
return b'\0' * n
def memzero(m):
n = len(m)
if n == 0: return
try:
zero = b'\0'
m[0] = zero
except TypeErr... | 7,164 | 35.556122 | 84 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_nb_vec.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
def maxvalue(a):
try:
typecode = a.typecode
except AttributeError:
typecode = a.dtype.char
if typecode == ('f'):
return 1e30
elif typecode == ('d'):
return 1e300
else:
return 2 ** (a.item... | 16,254 | 42.814016 | 80 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_buf.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
from functools import reduce
prod = lambda sequence,start=1: reduce(lambda x, y: x*y, sequence, start)
def maxvalue(a):
try:
typecode = a.typecode
except AttributeError:
typecode = a.dtype.char
if typecode == ('f'):
... | 29,323 | 43.633181 | 78 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_p2p_obj.py | from mpi4py import MPI
import mpiunittest as unittest
def allocate(n):
import sys
if not hasattr(sys, 'pypy_version_info'):
return bytearray(n)
try:
from array import array
return array('B', [0]) * n
except ImportError:
return None
_basic = [None,
True, False,... | 21,840 | 35.956007 | 71 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_vec.py | from mpi4py import MPI
import mpiunittest as unittest
import arrayimpl
def maxvalue(a):
try:
typecode = a.typecode
except AttributeError:
typecode = a.dtype.char
if typecode == ('f'):
return 1e30
elif typecode == ('d'):
return 1e300
else:
return 2 ** (a.items... | 19,031 | 42.156463 | 80 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_info.py | from mpi4py import MPI
import mpiunittest as unittest
class TestInfoNull(unittest.TestCase):
def testTruth(self):
self.assertFalse(bool(MPI.INFO_NULL))
def testPyMethods(self):
inull = MPI.INFO_NULL
def getitem(): return inull['k']
def setitem(): inull['k'] = 'v'
def d... | 5,458 | 32.490798 | 65 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_cco_obj.py | from mpi4py import MPI
import mpiunittest as unittest
from functools import reduce
cumsum = lambda seq: reduce(lambda x, y: x+y, seq, 0)
cumprod = lambda seq: reduce(lambda x, y: x*y, seq, 1)
_basic = [None,
True, False,
-7, 0, 7, 2**31,
-2**63+1, 2**63-1,
-2.17, 0.0, 3.14,
... | 7,861 | 33.331878 | 72 | py |
espressopp | espressopp-master/contrib/mpi4py/mpi4py-2.0.0/test/test_spawn.py | import sys, os, mpi4py
from mpi4py import MPI
import mpiunittest as unittest
MPI4PYPATH = os.path.abspath(os.path.dirname(mpi4py.__path__[0]))
CHILDSCRIPT = os.path.abspath(
os.path.join(os.path.dirname(__file__), 'spawn_child.py')
)
HAVE_MPE = 'MPE_LOGFILE_PREFIX' in os.environ
HAVE_VT = 'VT_FILE_PREFIX' i... | 7,730 | 32.613043 | 75 | py |
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