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31 changes: 12 additions & 19 deletions calphy/alchemy.py
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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:
[email protected]
[email protected]/[email protected]
"""

import numpy as np
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31 changes: 12 additions & 19 deletions calphy/errors.py
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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:
[email protected]
[email protected]/[email protected]
"""

class CustomError(Exception):
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31 changes: 12 additions & 19 deletions calphy/helpers.py
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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:
[email protected]
[email protected]/[email protected]
"""

import os
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31 changes: 12 additions & 19 deletions calphy/input.py
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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:
[email protected]
[email protected]/[email protected]
"""

import os
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31 changes: 12 additions & 19 deletions calphy/integrators.py
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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:
[email protected]
[email protected]/[email protected]
"""

import numpy as np
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31 changes: 12 additions & 19 deletions calphy/kernel.py
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Expand Up @@ -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:
[email protected]
[email protected]/[email protected]
"""

import os
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31 changes: 12 additions & 19 deletions calphy/lattice.py
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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:
[email protected]
[email protected]/[email protected]
"""

from mendeleev import element
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31 changes: 12 additions & 19 deletions calphy/liquid.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
[email protected]
[email protected]/[email protected]
"""

import numpy as np
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31 changes: 12 additions & 19 deletions calphy/phase.py
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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:
[email protected]
[email protected]/[email protected]
"""

import numpy as np
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