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/examples/parallel_tempering/parallel_tempering.py | #!/usr/bin/env python2
# Copyright (C) 2016-2017(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... | 4,272 | 38.934579 | 107 | py |
espressopp | espressopp-master/examples/polymer_melt/polymer_melt.py | #!/usr/bin/env python2
# Copyright (C) 2012-2017(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... | 4,333 | 38.045045 | 123 | py |
espressopp | espressopp-master/examples/external_force/external_force.py | #!/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... | 2,928 | 38.053333 | 94 | py |
espressopp | espressopp-master/examples/pathintegral_water/water.py | #!/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... | 8,118 | 38.412621 | 199 | py |
espressopp | espressopp-master/examples/tabulated_potential/table_interpolation.py | #!/usr/bin/env python2
# Copyright (C) 2016-2017(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... | 6,396 | 33.766304 | 100 | py |
espressopp | espressopp-master/examples/lennard_jones_em/lennard_jones.py | #!/usr/bin/env python2
# Copyright (C) 2016-2017(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... | 9,827 | 42.875 | 101 | py |
espressopp | espressopp-master/examples/water_gromacs/water.py | #!/usr/bin/env python2
# Copyright (C) 2016-2017(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... | 7,012 | 39.537572 | 211 | py |
espressopp | espressopp-master/src/Exceptions.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... | 2,456 | 23.088235 | 119 | py |
espressopp | espressopp-master/src/VerletList.py | # Copyright (C) 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++.
#
# ... | 3,985 | 30.140625 | 103 | py |
espressopp | espressopp-master/src/Int3D.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... | 3,709 | 23.733333 | 75 | py |
espressopp | espressopp-master/src/ParticleAccess.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... | 1,517 | 29.36 | 80 | py |
espressopp | espressopp-master/src/ParticleGroup.py | # Copyright (C) 2012,2013,2015
# 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... | 2,244 | 24.511364 | 73 | py |
espressopp | espressopp-master/src/Tensor.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... | 3,385 | 28.964602 | 76 | py |
espressopp | espressopp-master/src/FixedTripleAngleList.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... | 3,806 | 26.586957 | 112 | py |
espressopp | espressopp-master/src/ParallelTempering.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... | 7,208 | 34.165854 | 127 | py |
espressopp | espressopp-master/src/System.py | # Copyright (C) 2015
# Jakub Krajniak (jkrajniak at gmail.com)
# 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 softw... | 7,532 | 32.039474 | 96 | py |
espressopp | espressopp-master/src/FixedQuadrupleList.py | # 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++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the ... | 3,188 | 26.25641 | 73 | py |
espressopp | espressopp-master/src/FixedPairList.py | # Copyright (C) 2016
# Jakub Krajnika (jkrajniak at gmail.com)
# Copyright (C) 2012,2013,2015
# 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 ... | 3,941 | 25.28 | 91 | py |
espressopp | espressopp-master/src/Quaternion.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... | 7,742 | 31.670886 | 92 | py |
espressopp | espressopp-master/src/FixedTupleListAdress.py | # Copyright (C) 2012,2013,2015
# 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... | 2,938 | 32.397727 | 95 | py |
espressopp | espressopp-master/src/RealND.py | # Copyright (C) 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 License, o... | 3,634 | 26.537879 | 83 | py |
espressopp | espressopp-master/src/FixedPairDistList.py | # Copyright (C) 2012,2013,2015
# 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... | 3,397 | 24.548872 | 73 | py |
espressopp | espressopp-master/src/MultiSystem.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... | 4,488 | 30.612676 | 112 | py |
espressopp | espressopp-master/src/FixedTripleListAdress.py | # 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++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the ... | 2,770 | 28.795699 | 85 | py |
espressopp | espressopp-master/src/FixedTupleList.py | # Copyright (C) 2012,2013,2015
# 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... | 1,980 | 26.513889 | 73 | py |
espressopp | espressopp-master/src/FixedTripleList.py | # 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++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the ... | 3,429 | 25.384615 | 73 | py |
espressopp | espressopp-master/src/PLogger.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... | 1,856 | 31.578947 | 84 | py |
espressopp | espressopp-master/src/FixedQuadrupleAngleList.py | # Copyright (C) 2012,2013,2015
# 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... | 3,945 | 26.788732 | 81 | py |
espressopp | espressopp-master/src/Real3D.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... | 3,765 | 24.106667 | 76 | py |
espressopp | espressopp-master/src/Version.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... | 2,337 | 29.763158 | 114 | py |
espressopp | espressopp-master/src/Particle.py | # Copyright (C) 2017,2018
# Max Planck Institute for Polymer Research
# Copyright (C) 2016,2018
# Jakub Krajniak (jkrajniak at gmail.com)
# Copyright (C) 2016
# Max Planck Institute for Polymer Research & JGU Mainz
# Copyright (C) 2012-2015
# Max Planck Institute for Polymer Research
# Copyrigh... | 9,849 | 28.228487 | 364 | py |
espressopp | espressopp-master/src/__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 the G... | 2,620 | 33.946667 | 137 | py |
espressopp | espressopp-master/src/FixedLocalTupleList.py | # Copyright (C) 2018, 2017
# 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 ... | 2,323 | 26.666667 | 140 | py |
espressopp | espressopp-master/src/VerletListAdress.py | # Copyright (C) 2012,2013,2015
# 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 ... | 7,649 | 39.052356 | 673 | py |
espressopp | espressopp-master/src/FixedQuadrupleListAdress.py | # Copyright (C) 2014
# Jakub Krajniak
# Copyright (C) 2012,2013,2015
# 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 redistr... | 3,197 | 27.300885 | 88 | py |
espressopp | espressopp-master/src/FixedSingleList.py | # Copyright (C) 2012,2013,2015
# 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... | 2,694 | 25.165049 | 73 | py |
espressopp | espressopp-master/src/FixedPairListAdress.py | # 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++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the ... | 3,529 | 29.17094 | 83 | py |
espressopp | espressopp-master/src/pmi.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... | 49,078 | 33.562676 | 126 | py |
espressopp | espressopp-master/src/VerletListTriple.py | # 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++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the ... | 3,903 | 29.5 | 88 | py |
espressopp | espressopp-master/src/tools/replicate.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... | 2,830 | 36.746667 | 98 | py |
espressopp | espressopp-master/src/tools/energy.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 Licens... | 4,274 | 44.478723 | 300 | py |
espressopp | espressopp-master/src/tools/DumpConfigurations.py | # Copyright (C) 2016
# Max Planck Institute for Polymer Research & JGU Mainz
# 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 ... | 11,484 | 25.960094 | 120 | py |
espressopp | espressopp-master/src/tools/decomp.py | # Copyright (C) 2012,2013,2017,2018(1H)
# Max Planck Institute for Polymer Research
# Copyright (C) 2019
# Max Planck Computing and Data Facility
# This file is part of ESPResSo++ > Powered by HeSpaDDA algorithm developed and conceived by horacio.v.g@gmail.com
#
# ESPResSo++ is free software: you can redi... | 27,562 | 55.481557 | 254 | py |
espressopp | espressopp-master/src/tools/lattice.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... | 3,791 | 27.298507 | 88 | py |
espressopp | espressopp-master/src/tools/prepareComplexMolecules.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 Licens... | 11,365 | 47.161017 | 285 | py |
espressopp | espressopp-master/src/tools/topology.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... | 6,325 | 26.745614 | 155 | py |
espressopp | espressopp-master/src/tools/analyse.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... | 2,918 | 36.909091 | 115 | py |
espressopp | espressopp-master/src/tools/units.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... | 3,518 | 29.868421 | 338 | py |
espressopp | espressopp-master/src/tools/vmd.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... | 5,181 | 29.304094 | 98 | py |
espressopp | espressopp-master/src/tools/timers.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... | 2,009 | 39.2 | 73 | py |
espressopp | espressopp-master/src/tools/tabulated.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... | 1,951 | 33.857143 | 73 | py |
espressopp | espressopp-master/src/tools/espresso_old.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... | 4,580 | 28.746753 | 94 | py |
espressopp | espressopp-master/src/tools/lammps.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... | 16,178 | 29.297753 | 186 | py |
espressopp | espressopp-master/src/tools/psf.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... | 6,999 | 31.55814 | 153 | py |
espressopp | espressopp-master/src/tools/pdb.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... | 8,090 | 33.139241 | 294 | py |
espressopp | espressopp-master/src/tools/gromacs.py | # Copyright (C) 2012,2013,2015(H),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 t... | 62,197 | 42.073407 | 270 | py |
espressopp | espressopp-master/src/tools/velocities.py | # Copyright (C) 2017
# Jakub Krajniak (jkrajniak at gmail.com)
# 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 soft... | 2,823 | 28.726316 | 93 | py |
espressopp | espressopp-master/src/tools/pathintegral.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... | 9,666 | 33.159011 | 141 | py |
espressopp | espressopp-master/src/tools/loadbal.py | # Copyright (C) 2017,2018(1H)
# Max Planck Institute for Polymer Research
# Copyright (C) 2019
# Max Planck Computing and Data Facility
#
# This file is part of ESPResSo++ -> Powered by HeSpaDDA algorithm developed by horacio.v.g@gmail.com
#
# ESPResSo++ is free software: you can redistribute it and/or mo... | 32,649 | 55.782609 | 364 | py |
espressopp | espressopp-master/src/tools/info.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... | 2,683 | 36.277778 | 129 | py |
espressopp | espressopp-master/src/tools/povwrite.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... | 9,556 | 36.625984 | 198 | py |
espressopp | espressopp-master/src/tools/__init__.py | # 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++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the ... | 2,047 | 39.156863 | 73 | py |
espressopp | espressopp-master/src/tools/prepareAdress.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... | 2,387 | 43.222222 | 166 | py |
espressopp | espressopp-master/src/tools/warmup.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... | 2,263 | 29.594595 | 84 | py |
espressopp | espressopp-master/src/tools/io_extended.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... | 8,986 | 30.204861 | 131 | py |
espressopp | espressopp-master/src/tools/topology_helper.py | # Copyright (C) 2015
# Jakub Krajniak (jkrajniak at gmail.com)
# 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 softw... | 12,558 | 36.942598 | 151 | py |
espressopp | espressopp-master/src/tools/convert/__init__.py | from espressopp.tools import espresso_old
from espressopp.tools import gromacs
from espressopp.tools import lammps
from espressopp.tools import io_extended
from espressopp.tools import topology_helper
from espressopp.tools import units
| 237 | 28.75 | 44 | py |
espressopp | espressopp-master/src/tools/init_cfg/__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... | 948 | 38.541667 | 73 | py |
espressopp | espressopp-master/src/io/DumpGRO.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... | 3,844 | 30.77686 | 148 | py |
espressopp | espressopp-master/src/io/DumpXYZ.py | # Copyright (C) 2016
# Max Planck Institute for Polymer Research & JGU Mainz
# 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 ... | 4,581 | 32.202899 | 169 | py |
espressopp | espressopp-master/src/io/DumpGROAdress.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... | 4,356 | 31.759398 | 160 | py |
espressopp | espressopp-master/src/io/DumpXTC.py | # Copyright (C) 2017
# Gregor Deichmann (TU Darmstadt, deichmann(at)cpc.tu-darmstadt.de)
#
# 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 ve... | 3,604 | 30.622807 | 139 | py |
espressopp | espressopp-master/src/io/__init__.py | # Copyright (C) 2017
# Jakub Krajniak (jkrajniak at gmail.com)
# Copyright (C) 2017
# Gregor Deichmann (TU Darmstadt, deichmann(at)cpc.tu-darmstadt.de)
# Copyright (C) 2017
# Jakub Krajniak (jkrajniak at gmail.com)
# Copyright (C) 2012,2013
# Max Planck Institute for Polymer Research
# Copyrigh... | 1,486 | 33.581395 | 73 | py |
espressopp | espressopp-master/src/io/DumpH5MD.py | # Copyright (c) 2015-2018
# Jakub Krajniak (jkrajniak at gmail.com)
#
# Copyright (c) 2015
# Pierre de Buyl
#
# 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 Fou... | 21,232 | 39.137996 | 116 | py |
espressopp | espressopp-master/src/io/DumpTopology.py | # Copyright (c) 2015-2018
# 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... | 12,447 | 39.154839 | 117 | py |
espressopp | espressopp-master/src/io/DumpXTCAdress.py | # Copyright (C) 2017
# 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
... | 4,049 | 34.526316 | 139 | py |
espressopp | espressopp-master/src/io/pyh5md/__init__.py | from .h5md_module import (File, element, ParticlesGroup, FixedElement,
TimeElement, LinearElement)
| 125 | 41 | 70 | py |
espressopp | espressopp-master/src/io/pyh5md/h5md_module.py | import numpy as np
import h5py
CHUNK_0_MAX=32
CHUNK_1_MAX=128
class Element(object):
def append(self, *args, **kwargs):
raise NotImplementedError
class FixedElement(h5py.Dataset, Element):
def __init__(self, loc, name, **kwargs):
if name in loc:
d = loc[name]
else:
... | 9,472 | 35.717054 | 103 | py |
espressopp | espressopp-master/src/external/transformations.py | """
***********************************
espressopp.external.transformations
***********************************
Homogeneous Transformation Matrices and Quaternions.
A library for calculating 4x4 matrices for translating, rotating, reflecting,
scaling, shearing, projecting, orthogonalizing, and superimposing arrays of... | 61,424 | 32.602298 | 79 | py |
espressopp | espressopp-master/src/external/__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... | 982 | 36.807692 | 73 | py |
espressopp | espressopp-master/src/check/System.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... | 1,318 | 33.710526 | 78 | py |
espressopp | espressopp-master/src/check/__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... | 910 | 36.958333 | 73 | py |
espressopp | espressopp-master/src/standard_system/PolymerMelt.py | # Copyright (C) 2012,2013,2017(H)
# 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 te... | 6,721 | 37.193182 | 200 | py |
espressopp | espressopp-master/src/standard_system/LennardJones.py | # Copyright (C) 2012,2013,2017(H)
# 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 te... | 5,625 | 37.534247 | 170 | py |
espressopp | espressopp-master/src/standard_system/Minimal.py | # Copyright (C) 2012,2013,2017(H)
# 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 te... | 2,996 | 33.448276 | 95 | py |
espressopp | espressopp-master/src/standard_system/KGMelt.py | # Copyright (C) 2012,2013,2017(H)
# 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 te... | 1,559 | 31.5 | 75 | py |
espressopp | espressopp-master/src/standard_system/Default.py | # Copyright (C) 2012,2013,2017(H)
# Max Planck Institute for Polymer Research
# Copyright (C) 2008,2009,2010,2011
# Max-Planck-Institute for Polymer Research & Fraunhofer SCAI
# Copyright (C) 2019
# Max Planck Computing and Data Facility
#
# This file is part of ESPResSo++.
#
# ESPResSo++ is fre... | 2,476 | 35.970149 | 112 | py |
espressopp | espressopp-master/src/standard_system/__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... | 1,125 | 39.214286 | 73 | py |
espressopp | espressopp-master/src/integrator/PIAdressIntegrator.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... | 28,813 | 48.423671 | 974 | py |
espressopp | espressopp-master/src/integrator/Rattle.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 Licens... | 6,461 | 61.737864 | 442 | py |
espressopp | espressopp-master/src/integrator/LBInitPopWave.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... | 2,439 | 33.366197 | 112 | py |
espressopp | espressopp-master/src/integrator/VelocityVerletOnRadius.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... | 1,943 | 35.679245 | 112 | py |
espressopp | espressopp-master/src/integrator/Isokinetic.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... | 1,738 | 32.442308 | 112 | py |
espressopp | espressopp-master/src/integrator/GeneralizedLangevinThermostat.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... | 2,741 | 33.708861 | 112 | py |
espressopp | espressopp-master/src/integrator/Settle.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... | 2,518 | 31.714286 | 112 | py |
espressopp | espressopp-master/src/integrator/LangevinBarostat.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... | 6,779 | 34.684211 | 108 | py |
espressopp | espressopp-master/src/integrator/LangevinThermostatOnGroup.py | # Copyright (C) 2016
# 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
... | 2,236 | 33.415385 | 91 | py |
espressopp | espressopp-master/src/integrator/FixPositions.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... | 1,965 | 34.107143 | 112 | py |
espressopp | espressopp-master/src/integrator/VelocityVerletOnGroup.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... | 1,894 | 34.092593 | 105 | py |
espressopp | espressopp-master/src/integrator/Extension.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... | 2,287 | 29.918919 | 79 | py |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.