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value |
|---|---|---|---|---|---|---|
matscipy | matscipy-master/matscipy/calculators/eam/calculator.py | #
# Copyright 2019-2020 Wolfram G. Nöhring (U. Freiburg)
# 2015, 2019 Lars Pastewka (U. Freiburg)
# 2015 Adrien Gola (KIT)
#
# 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
... | 40,013 | 41.164384 | 143 | py |
matscipy | matscipy-master/matscipy/calculators/eam/average_atom.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2020 Wolfram G. Nöhring (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... | 7,505 | 37.295918 | 139 | py |
matscipy | matscipy-master/matscipy/electrochemistry/poisson_boltzmann_distribution.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 7,718 | 29.630952 | 92 | py |
matscipy | matscipy-master/matscipy/electrochemistry/steric_correction.py | #
# Copyright 2020 Johannes Hoermann (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 F... | 39,585 | 35.417663 | 180 | py |
matscipy | matscipy-master/matscipy/electrochemistry/utility.py | #
# Copyright 2020 Johannes Hoermann (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 F... | 1,955 | 29.5625 | 87 | py |
matscipy | matscipy-master/matscipy/electrochemistry/poisson_nernst_planck_solver.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 43,992 | 38.56205 | 120 | py |
matscipy | matscipy-master/matscipy/electrochemistry/continuous2discrete.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 11,737 | 37.485246 | 99 | py |
matscipy | matscipy-master/matscipy/electrochemistry/__init__.py | #
# Copyright 2019-2020 Johannes Hoermann (U. Freiburg)
# 2014-2016 Lars Pastewka (U. Freiburg)
# 2015-2016 Adrien Gola (KIT)
# 2014 James Kermode (Warwick U.)
#
# matscipy - Materials science with Python at the atomic-scale
# https://github.com/libAtoms/matscipy
#
# This program is free s... | 1,188 | 43.037037 | 74 | py |
matscipy | matscipy-master/matscipy/electrochemistry/poisson_nernst_planck_solver_fenics.py | #
# Copyright 2020 Johannes Hoermann (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 F... | 15,709 | 39.699482 | 120 | py |
matscipy | matscipy-master/matscipy/tool/plot.py | #
# Copyright 2016, 2021 Lars Pastewka (U. Freiburg)
# 2016 Adrien Gola (KIT)
#
# 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 ... | 6,316 | 30.272277 | 174 | py |
matscipy | matscipy-master/matscipy/tool/__init__.py | #
# Copyright 2014-2015, 2021 Lars Pastewka (U. Freiburg)
# 2015-2016 Adrien Gola (KIT)
# 2014 James Kermode (Warwick U.)
#
# 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
#... | 915 | 35.64 | 71 | py |
matscipy | matscipy-master/examples/fracture_mechanics/make_crack_thin_strip/params.py | #
# Copyright 2014 James Kermode (Warwick U.)
#
# 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 Founda... | 3,464 | 37.076923 | 83 | py |
matscipy | matscipy-master/examples/fracture_mechanics/ideal_brittle_solid/params.py | #
# Copyright 2014, 2018 James Kermode (Warwick U.)
#
# 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 ... | 946 | 30.566667 | 71 | py |
matscipy | matscipy-master/examples/fracture_mechanics/energy_barrier/params.py | #
# Copyright 2015 James Kermode (Warwick U.)
# 2014 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 Licen... | 1,717 | 24.641791 | 71 | py |
matscipy | matscipy-master/examples/fracture_mechanics/quartz_crack/params.py | #
# Copyright 2014 James Kermode (Warwick U.)
#
# 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 Founda... | 5,773 | 29.550265 | 81 | py |
matscipy | matscipy-master/examples/fracture_mechanics/quasistatic_crack/params.py | #
# Copyright 2016 James Kermode (Warwick U.)
# 2014 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 Licen... | 1,969 | 25.986301 | 71 | py |
matscipy | matscipy-master/examples/fracture_mechanics/energy_barrier_multiple/params.py | #
# Copyright 2014 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 Licen... | 1,694 | 25.076923 | 71 | py |
matscipy | matscipy-master/examples/fracture_mechanics/sinclair_crack/params.py | #
# Copyright 2020 James Kermode (Warwick U.)
#
# 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 Founda... | 2,603 | 25.845361 | 81 | py |
matscipy | matscipy-master/examples/socketcalc/quip_socket_client.py | #
# Copyright 2015 James Kermode (Warwick U.)
#
# 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 Founda... | 2,180 | 31.073529 | 75 | py |
matscipy | matscipy-master/examples/socketcalc/castep_socket_calc.py | #
# Copyright 2019 James Brixey (Warwick U.)
# 2016 James Kermode (Warwick U.)
#
# 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... | 2,234 | 26.9375 | 71 | py |
matscipy | matscipy-master/examples/socketcalc/vasp_socket_client.py | #
# Copyright 2015 James Kermode (Warwick U.)
#
# 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 Founda... | 2,537 | 29.578313 | 86 | py |
matscipy | matscipy-master/examples/hessian_matrix/Hessian_matrix.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2019 Jan Griesser (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 Licen... | 1,989 | 38.019608 | 106 | py |
matscipy | matscipy-master/examples/opls/extxyz_to_lammps.py | #!/usr/bin/env python3
#
# Copyright 2023 Andreas Klemenz (Fraunhofer IWM)
#
# 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 ... | 3,085 | 36.634146 | 107 | py |
matscipy | matscipy-master/examples/opls/atoms_to_lammps.py | #!/usr/bin/env python3
#
# Copyright 2023 Andreas Klemenz (Fraunhofer IWM)
#
# 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 ... | 4,090 | 32.260163 | 107 | py |
matscipy | matscipy-master/examples/electrochemistry/samples_stericify.py | #
# Copyright 2020 Johannes Hoermann (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 F... | 16,954 | 33.743852 | 227 | py |
matscipy | matscipy-master/examples/electrochemistry/samples_pnp_by_fenics_fem.py | #
# Copyright 2020-2021 Johannes Hoermann (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 Softw... | 40,123 | 41.776119 | 133 | py |
matscipy | matscipy-master/examples/electrochemistry/samples_pnp_c2d.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 52,795 | 38.166172 | 491 | py |
matscipy | matscipy-master/examples/electrochemistry/to_html.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2020 Johannes Hoermann (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 ... | 2,685 | 32.575 | 84 | py |
matscipy | matscipy-master/examples/electrochemistry/samples_pb_c2d.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 63,781 | 37.422892 | 491 | py |
matscipy | matscipy-master/examples/electrochemistry/pnp_batch/interface_1d/concentration_sweep/pnp_plot.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 7,312 | 33.333333 | 128 | py |
matscipy | matscipy-master/examples/electrochemistry/pnp_batch/cell_1d/potential_sweep/pnp_plot.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 7,482 | 33.013636 | 128 | py |
matscipy | matscipy-master/examples/electrochemistry/pnp_batch/cell_1d/stern_layer_sweep/pnp_plot.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 7,482 | 33.013636 | 128 | py |
matscipy | matscipy-master/examples/electrochemistry/pnp_batch/cell_1d/concentration_sweep/pnp_plot.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 7,314 | 33.342723 | 128 | py |
matscipy | matscipy-master/examples/distributed_computation/distributed_client.py | #
# Copyright 2015 Lars Pastewka (U. Freiburg)
# 2015 Till Junge (EPFL)
#
# 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 pub... | 2,588 | 30.573171 | 96 | py |
matscipy | matscipy-master/examples/distributed_computation/distributed_server.py | #
# Copyright 2015 Lars Pastewka (U. Freiburg)
# 2015 Till Junge (EPFL)
#
# 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 pub... | 3,787 | 32.522124 | 95 | py |
matscipy | matscipy-master/examples/glasses/amorphous_SiC/params.py | #
# Copyright 2016 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 Found... | 1,009 | 33.827586 | 71 | py |
matscipy | matscipy-master/examples/mcfm/simulation_setup.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2018 Jacek Golebiowski (Imperial College London)
#
# 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 Gen... | 6,653 | 38.607143 | 95 | py |
matscipy | matscipy-master/examples/mcfm/example_simulation.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2018 Jacek Golebiowski (Imperial College London)
#
# 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 Gen... | 4,277 | 37.196429 | 98 | py |
matscipy | matscipy-master/examples/mcfm/utilities.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2018 Jacek Golebiowski (Imperial College London)
#
# 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 Gen... | 6,800 | 34.238342 | 101 | py |
matscipy | matscipy-master/scripts/average_eam_potential.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2020 Wolfram G. Nöhring (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... | 2,343 | 36.206349 | 111 | py |
matscipy | matscipy-master/scripts/openovito.py | #
# Copyright 2015 James Kermode (Warwick U.)
#
# 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 Founda... | 1,997 | 26 | 71 | py |
matscipy | matscipy-master/scripts/ase2ovito.py | #
# Copyright 2015 James Kermode (Warwick U.)
#
# 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 Founda... | 4,546 | 32.932836 | 80 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/cohesive_stress.py | #
# Copyright 2014 James Kermode (Warwick U.)
#
# 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 Founda... | 3,620 | 32.527778 | 72 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/sinclair_approx.py | #
# Copyright 2020 James Kermode (Warwick U.)
#
# 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 Founda... | 2,730 | 29.685393 | 78 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/quartz_crack.py | #
# Copyright 2014 James Kermode (Warwick U.)
#
# 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 Founda... | 2,313 | 28.666667 | 75 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/run_crack_thin_strip.py | #
# Copyright 2016 Punit Patel (Warwick U.)
# 2014 James Kermode (Warwick U.)
#
# 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 ... | 5,425 | 34.464052 | 90 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/neb_crack_tip.py | #
# Copyright 2016, 2021 Lars Pastewka (U. Freiburg)
# 2016 James Kermode (Warwick U.)
#
# 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... | 7,694 | 30.280488 | 82 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/run_ideal_brittle_solid.py | #
# Copyright 2014, 2018 James Kermode (Warwick U.)
#
# 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 ... | 6,486 | 31.113861 | 108 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/eval_energy_barrier.py | #
# Copyright 2014-2016, 2021 Lars Pastewka (U. Freiburg)
# 2014-2017 James Kermode (Warwick U.)
# 2017 Punit Patel (Warwick U.)
#
# 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 m... | 9,715 | 30.751634 | 108 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/plot_two_bonds.py | #
# Copyright 2014 James Kermode (Warwick U.)
#
# 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 Founda... | 4,640 | 33.634328 | 90 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/quasistatic_crack.py | #
# Copyright 2014-2015, 2021 Lars Pastewka (U. Freiburg)
# 2015 James Kermode (Warwick U.)
#
# 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 P... | 7,575 | 35.956098 | 82 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/setup_crack.py | #
# Copyright 2015, 2021 Lars Pastewka (U. Freiburg)
# 2017 James Kermode (Warwick U.)
#
# 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... | 6,642 | 36.531073 | 97 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/eval_J_integral.py | #
# Copyright 2014, 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... | 5,295 | 30.903614 | 80 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/sinclair_plot.py | #
# Copyright 2014, 2020 James Kermode (Warwick U.)
# 2020 Arnaud Allera (U. Lyon 1)
# 2014 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
# i... | 4,477 | 30.097222 | 83 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/optimize_crack_tip.py | #
# Copyright 2016, 2021 Lars Pastewka (U. Freiburg)
# 2016 James Kermode (Warwick U.)
#
# 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... | 9,148 | 36.962656 | 108 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/make_crack_thin_strip.py | #
# Copyright 2014, 2020 James Kermode (Warwick U.)
# 2016 Punit Patel (Warwick U.)
#
# 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 Li... | 9,912 | 34.916667 | 78 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/energy_barrier_multiple.py | #
# Copyright 2014, 2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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... | 8,330 | 38.29717 | 83 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/sinclair_continuation.py | #
# Copyright 2020-2021 James Kermode (Warwick U.)
#
# 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 F... | 6,777 | 33.232323 | 99 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/plot_cohesive_stress.py | #
# Copyright 2014 James Kermode (Warwick U.)
#
# 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 Founda... | 3,398 | 31.371429 | 78 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/energy_barrier.py | #
# Copyright 2014-2015, 2021 Lars Pastewka (U. Freiburg)
# 2017 Punit Patel (Warwick U.)
# 2014-2016 James Kermode (Warwick U.)
#
# 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 m... | 13,362 | 38.187683 | 116 | py |
matscipy | matscipy-master/scripts/fracture_mechanics/sinclair_crack.py | #
# Copyright 2014, 2020 James Kermode (Warwick U.)
# 2020 Arnaud Allera (U. Lyon 1)
# 2014 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
# i... | 4,945 | 31.973333 | 79 | py |
matscipy | matscipy-master/scripts/diffusion/rms.py | #
# 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... | 2,011 | 30.936508 | 76 | py |
matscipy | matscipy-master/scripts/glasses/quench.py | #
# Copyright 2016-2019, 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 Sof... | 5,123 | 29.319527 | 106 | py |
matscipy | matscipy-master/tests/test_io.py | #
# Copyright 2014-2016, 2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
# 2022 Lucas Frérot (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 modi... | 5,601 | 30.47191 | 88 | py |
matscipy | matscipy-master/tests/test_opls_io.py | #
# Copyright 2023 Andreas Klemenz (Fraunhofer IWM)
#
# 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 ... | 15,707 | 40.013055 | 107 | py |
matscipy | matscipy-master/tests/test_ring_statistics.py | #
# Copyright 2014-2015, 2017, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 GN... | 3,896 | 32.886957 | 79 | py |
matscipy | matscipy-master/tests/test_hydrogenate.py | #
# Copyright 2014-2015, 2020 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 P... | 2,522 | 34.041667 | 73 | py |
matscipy | matscipy-master/tests/test_neighbours.py | #
# Copyright 2014-2015, 2017-2021 Lars Pastewka (U. Freiburg)
# 2020 Jonas Oldenstaedt (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# matscipy - Materials science with Python at the atomic-scale
# https://github.com/libAtoms/matscipy
#
# This program is free software: you can redistribute it a... | 15,906 | 38.967337 | 117 | py |
matscipy | matscipy-master/tests/test_bulk_properties.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2021 Jan Griesser (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 Licen... | 6,833 | 39.2 | 101 | py |
matscipy | matscipy-master/tests/test_bop.py | #
# Copyright 2020-2021 Lars Pastewka (U. Freiburg)
# 2021 Jan Griesser (U. Freiburg)
# 2020-2021 Jonas Oldenstaedt (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 ... | 14,906 | 34.408551 | 138 | py |
matscipy | matscipy-master/tests/test_supercell_calculator.py | #
# Copyright 2014-2015, 2017, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 GN... | 2,641 | 35.191781 | 72 | py |
matscipy | matscipy-master/tests/test_rotation_of_elastic_constants.py | #
# Copyright 2014-2015, 2020-2021 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 Fre... | 5,508 | 41.376923 | 99 | py |
matscipy | matscipy-master/tests/test_eam_average_atom.py | #
# Copyright 2020-2021 Lars Pastewka (U. Freiburg)
# 2020 Wolfram G. Nöhring (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 P... | 5,653 | 41.511278 | 133 | py |
matscipy | matscipy-master/tests/test_angle_distribution.py | #
# Copyright 2015, 2020-2021 Lars Pastewka (U. Freiburg)
# 2017 Thomas Reichenbach (Fraunhofer IWM)
#
# 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 ... | 4,261 | 39.980769 | 73 | py |
matscipy | matscipy-master/tests/matscipytest.py | #
# Copyright 2015, 2017, 2021 Lars Pastewka (U. Freiburg)
# 2020 Johannes Hoermann (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# matscipy - Materials science with Python at the atomic-scale
# https://github.com/libAtoms/matscipy
#
# This program is free software: you can redistribute it and/o... | 4,918 | 35.169118 | 104 | py |
matscipy | matscipy-master/tests/test_numpy_tricks.py | #
# Copyright 2014-2015, 2017, 2021 Lars Pastewka (U. Freiburg)
# 2020 Wolfram G. Nöhring (U. Freiburg)
# 2015 Adrien Gola (KIT)
# 2014 James Kermode (Warwick U.)
#
# matscipy - Materials science with Python at the atomic-scale
# https://github.com/libAtoms/matscipy
#
# This program is fre... | 1,426 | 32.97619 | 81 | py |
matscipy | matscipy-master/tests/test_pressurecoupling.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2020, 2022 Thomas Reichenbach (Fraunhofer IWM)
#
# 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 Gener... | 12,069 | 40.477663 | 79 | py |
matscipy | matscipy-master/tests/test_poisson_nernst_planck_solver.py | #
# Copyright 2019-2020 Johannes Hoermann (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 Softw... | 1,986 | 38.74 | 119 | py |
matscipy | matscipy-master/tests/test_atomic_strain.py | #
# Copyright 2014, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 P... | 2,827 | 34.797468 | 72 | py |
matscipy | matscipy-master/tests/test_eam_calculator.py | #! /usr/bin/env python
#
# Copyright 2014-2015, 2017, 2019-2021 Lars Pastewka (U. Freiburg)
# 2019-2020 Wolfram G. Nöhring (U. Freiburg)
# 2020 Johannes Hoermann (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# matscipy - Materials science with Python at the atomic-scale
# https://githu... | 11,672 | 39.53125 | 110 | py |
matscipy | matscipy-master/tests/test_opls.py | #
# Copyright 2023 Andreas Klemenz (Fraunhofer IWM)
#
# 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 ... | 17,202 | 42.441919 | 77 | py |
matscipy | matscipy-master/tests/test_eam_io.py | #
# Copyright 2015, 2020-2021 Lars Pastewka (U. Freiburg)
# 2020 Wolfram G. Nöhring (U. Freiburg)
# 2015 Adrien Gola (KIT)
#
# 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
... | 8,520 | 40.364078 | 116 | py |
matscipy | matscipy-master/tests/test_hessian_finite_differences.py | #
# Copyright 2020-2021 Lars Pastewka (U. Freiburg)
# 2020 Jan Griesser (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 ... | 4,439 | 37.608696 | 78 | py |
matscipy | matscipy-master/tests/test_spatial_correlation_function.py | #
# Copyright 2016, 2020-2021 Lars Pastewka (U. Freiburg)
# 2016 Richard Jana (KIT & 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 Gen... | 5,889 | 40.77305 | 166 | py |
matscipy | matscipy-master/tests/test_mcfm.py | #
# Copyright 2020-2021 Lars Pastewka (U. Freiburg)
# 2018 Jacek Golebiowski (Imperial College London)
# 2018 golebiowski.j@gmail.com
#
# matscipy - Materials science with Python at the atomic-scale
# https://github.com/libAtoms/matscipy
#
# This program is free software: you can redistribute it and... | 10,557 | 35.787456 | 100 | py |
matscipy | matscipy-master/tests/test_pair_potential_calculator.py | #
# Copyright 2018-2021 Jan Griesser (U. Freiburg)
# 2014, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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... | 14,029 | 38.08078 | 130 | py |
matscipy | matscipy-master/tests/test_energy_release.py | #
# Copyright 2014-2015, 2020-2021 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 Fre... | 5,731 | 31.568182 | 83 | py |
matscipy | matscipy-master/tests/test_fit_elastic_constants.py | #
# Copyright 2014, 2020 James Kermode (Warwick U.)
# 2020 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... | 11,445 | 53.76555 | 126 | py |
matscipy | matscipy-master/tests/test_elastic_moduli.py | #
# Copyright 2020-2021 Lars Pastewka (U. Freiburg)
# 2015 m.a.aldegunde-rodriguez@warwick.ac.uk
#
# 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 Gene... | 3,677 | 33.055556 | 78 | py |
matscipy | matscipy-master/tests/test_invariants.py | #
# Copyright 2014, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 P... | 2,451 | 34.536232 | 80 | py |
matscipy | matscipy-master/tests/test_full_to_Voigt.py | #
# Copyright 2014, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 P... | 3,278 | 36.689655 | 72 | py |
matscipy | matscipy-master/tests/test_ffi.py | """Testing that the compiled extension can be imported."""
def test_ffi():
import matscipy.ffi
if __name__ == "__main__":
test_ffi()
| 144 | 15.111111 | 58 | py |
matscipy | matscipy-master/tests/test_idealbrittlesolid.py | #
# Copyright 2014-2015, 2017, 2020-2021 Lars Pastewka (U. Freiburg)
# 2014 James Kermode (Warwick U.)
#
# 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 GN... | 3,378 | 33.835052 | 101 | py |
matscipy | matscipy-master/tests/test_dislocation.py | #
# Copyright 2018, 2020-2021 Petr Grigorev (Warwick U.)
# 2020 James Kermode (Warwick U.)
# 2019 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 modi... | 30,701 | 40.658073 | 108 | py |
matscipy | matscipy-master/tests/test_c2d.py | #
# Copyright 2021 Lars Pastewka (U. Freiburg)
# 2019-2021 Johannes Hoermann (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 Pu... | 9,534 | 47.156566 | 124 | py |
matscipy | matscipy-master/tests/test_polydisperse_calculator.py | #
# Copyright 2020-2021 Jan Griesser (U. Freiburg)
# 2020-2021 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 Pu... | 8,524 | 40.995074 | 87 | py |
matscipy | matscipy-master/tests/test_ewald.py | #
# Copyright 2018-2021 Jan Griesser (U. Freiburg)
# 2014, 2020-2021 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 Gene... | 13,201 | 27.888403 | 78 | py |
matscipy | matscipy-master/tests/test_cubic_crystal_crack.py | #
# Copyright 2014-2015, 2017, 2020-2021 Lars Pastewka (U. Freiburg)
# 2020 Johannes Hoermann (U. Freiburg)
# 2014, 2017 James Kermode (Warwick U.)
#
# matscipy - Materials science with Python at the atomic-scale
# https://github.com/libAtoms/matscipy
#
# This program is free software: you can redis... | 14,380 | 41.049708 | 99 | py |
matscipy | matscipy-master/tests/run_tests.py | #
# Copyright 2014-2017, 2021 Lars Pastewka (U. Freiburg)
# 2020-2021 Jan Griesser (U. Freiburg)
# 2020 Thomas Reichenbach (Fraunhofer IWM)
# 2018, 2020 Petr Grigorev (Warwick U.)
# 2019-2020 Johannes Hoermann (U. Freiburg)
# 2018 Jacek Golebiowski (Imperial College Lon... | 4,146 | 35.377193 | 80 | py |
matscipy | matscipy-master/tests/test_hessian_precon.py | import unittest
import numpy as np
import matscipytest
import scipy.sparse.linalg as sla
from matscipy.calculators.eam import EAM
from matscipy.precon import HessianPrecon
from numpy.linalg import norm
from numpy.testing import assert_allclose
from ase.build import bulk
from ase.optimize.precon import PreconLBFGS
fr... | 3,508 | 28.241667 | 74 | py |
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