diff --git a/calphy/alchemy.py b/calphy/alchemy.py index c600ab0..46d1599 100644 --- a/calphy/alchemy.py +++ b/calphy/alchemy.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import numpy as np diff --git a/calphy/errors.py b/calphy/errors.py index 6bed878..84ec169 100644 --- a/calphy/errors.py +++ b/calphy/errors.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ class CustomError(Exception): diff --git a/calphy/helpers.py b/calphy/helpers.py index 64d585a..6aeb413 100644 --- a/calphy/helpers.py +++ b/calphy/helpers.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import os diff --git a/calphy/input.py b/calphy/input.py index 5e241d1..cbfc589 100644 --- a/calphy/input.py +++ b/calphy/input.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import os diff --git a/calphy/integrators.py b/calphy/integrators.py index 1c86641..48baf41 100644 --- a/calphy/integrators.py +++ b/calphy/integrators.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import numpy as np diff --git a/calphy/kernel.py b/calphy/kernel.py index b8ea1e8..4d25494 100644 --- a/calphy/kernel.py +++ b/calphy/kernel.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import os diff --git a/calphy/lattice.py b/calphy/lattice.py index 8e42a57..046a706 100644 --- a/calphy/lattice.py +++ b/calphy/lattice.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ from mendeleev import element diff --git a/calphy/liquid.py b/calphy/liquid.py index 402af0b..325df37 100644 --- a/calphy/liquid.py +++ b/calphy/liquid.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import numpy as np diff --git a/calphy/phase.py b/calphy/phase.py index f9c1e83..c87a136 100644 --- a/calphy/phase.py +++ b/calphy/phase.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import numpy as np diff --git a/calphy/queuekernel.py b/calphy/queuekernel.py index 8fbdcff..ff55522 100644 --- a/calphy/queuekernel.py +++ b/calphy/queuekernel.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import os diff --git a/calphy/routines.py b/calphy/routines.py index f22fb74..ebe024c 100644 --- a/calphy/routines.py +++ b/calphy/routines.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ from mendeleev import element diff --git a/calphy/scheduler.py b/calphy/scheduler.py index 389d1be..3f55510 100644 --- a/calphy/scheduler.py +++ b/calphy/scheduler.py @@ -2,30 +2,24 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ + import subprocess as sub import os import stat diff --git a/calphy/solid.py b/calphy/solid.py index a764da3..10cf567 100644 --- a/calphy/solid.py +++ b/calphy/solid.py @@ -2,29 +2,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ import numpy as np diff --git a/calphy/splines.py b/calphy/splines.py index 17c9c93..177cd50 100644 --- a/calphy/splines.py +++ b/calphy/splines.py @@ -2,29 +2,23 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de + The splines are from: diff --git a/setup.py b/setup.py index 0ac70ea..e51b4c6 100644 --- a/setup.py +++ b/setup.py @@ -5,29 +5,22 @@ calphy: a Python library and command line interface for automated free energy calculations. -Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^1, Ralf Drautz^1 -^1: Ruhr-University Bochum, Bochum, Germany +Copyright 2021 (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2 +^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany +^2: Ruhr-University Bochum, Bochum, Germany -More information about the program can be found in: -Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. -“Automated Free Energy Calculation from Atomistic Simulations.” -ArXiv:2107.08980 [Cond-Mat], July 19, 2021. -http://arxiv.org/abs/2107.08980. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or -(at your option) any later version. +calphy is published and distributed under the Academic Software License v1.0 (ASL). +calphy is distributed in the hope that it will be useful for non-commercial academic research, +but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the ASL for more details. -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -See the LICENSE file. +More information about the program can be found in: +Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. +“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 +DOI: 10.1103/PhysRevMaterials.5.103801 For more information contact: -sarath.menon@ruhr-uni-bochum.de +sarath.menon@ruhr-uni-bochum.de/yury.lysogorskiy@icams.rub.de """ from setuptools import setup, find_packages, Extension @@ -64,7 +57,7 @@ setup_requires=setup_requirements, test_suite='tests', tests_require=test_requirements, - url='https://git.noc.ruhr-uni-bochum.de/atomicclusterexpansion/calphy', + url='https://github.com/ICAMS/calphy', version='0.8.0', zip_safe=False, entry_points={