{ "info": { "author": "Han Wang", "author_email": "wang_han@iapcm.ac.cn", "bugtrack_url": null, "classifiers": [ "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", "Programming Language :: Python :: 3.6" ], "description": "\n**dpdata** is a python package for manipulating DeePMD-kit, VASP, LAMMPS data formats.\ndpdata only works with python 3.x.\n\nInstallation\n============\n\nOne can download the source code of dpdata by \n\n.. code-block:: bash\n\n git clone https://github.com/deepmodeling/dpdata.git dpdata\n\nthen use ``setup.py`` to install the module\n\n.. code-block:: bash\n\n cd dpdata\n python setup.py install\n\n``dpdata`` can also by install via pip\n\n.. code-block:: bash\n\n pip3 install dpdata\n\nQuick start\n===========\n\nThis section gives some examples on how dpdata works. Firstly one needs to import the module in a python 3.x compatible code.\n\n.. code-block:: python\n\n import dpdata\n\nThe typicall workflow of ``dpdata`` is \n\n\n#. Load data from vasp or lammps or deepmd-kit data files.\n#. Manipulate data \n#. Dump data to in a desired format\n\nLoad data\n---------\n\n.. code-block:: python\n\n d_poscar = dpdata.System('POSCAR', fmt = 'vasp/poscar')\n\nor let dpdata infer the format (\\ ``vasp/poscar``\\ ) of the file from the file name extension\n\n.. code-block:: python\n\n d_poscar = dpdata.System('my.POSCAR')\n\nThe number of atoms, atom types, coordinates are loaded from the ``POSCAR`` and stored to a data ``System`` called ``d_poscar``.\nA data ``System`` (a concept used by `deepmd-kit `_\\ ) contains frames that has the same number of atoms of the same type. The order of the atoms should be consistent among the frames in one ``System``. \nIt is noted that ``POSCAR`` only contains one frame.\nIf the multiple frames stored in, for example, a ``OUTCAR`` is wanted, \n\n.. code-block:: python\n\n d_outcar = dpdata.LabeledSystem('OUTCAR')\n\nThe labels provided in the ``OUTCAR``\\ , i.e. energies, forces and virials (if any), are loaded by ``LabeledSystem``. It is noted that the forces of atoms are always assumed to exist. ``LabeledSystem`` is a derived class of ``System``.\n\nThe ``System`` or ``LabeledSystem`` can be constructed from the following file formats with the ``format key`` in the table passed to argument ``fmt``\\ :\n\n.. list-table::\n :header-rows: 1\n\n * - Software\n - format\n - multi frames\n - labeled\n - class\n - format key\n * - vasp\n - poscar\n - False\n - False\n - System\n - 'vasp/poscar'\n * - vasp\n - outcar\n - True\n - True\n - LabeledSystem\n - 'vasp/outcar'\n * - vasp\n - xml\n - True\n - True\n - LabeledSystem\n - 'vasp/xml'\n * - lammps\n - lmp\n - False\n - False\n - System\n - 'lammps/lmp'\n * - lammps\n - dump\n - True\n - False\n - System\n - 'lammps/dump'\n * - deepmd\n - raw\n - True\n - False\n - System\n - 'deepmd/raw'\n * - deepmd\n - npy\n - True\n - False\n - System\n - 'deepmd/npy'\n * - deepmd\n - raw\n - True\n - True\n - LabeledSystem\n - 'deepmd/raw'\n * - deepmd\n - npy\n - True\n - True\n - LabeledSystem\n - 'deepmd/npy'\n * - gaussian\n - log\n - False\n - True\n - LabeledSystem\n - 'gaussian/log'\n * - gaussian\n - log\n - True\n - True\n - LabeledSystem\n - 'gaussian/md'\n * - siesta\n - output\n - False\n - True\n - LabeledSystem\n - 'siesta/output'\n * - siesta\n - aimd_output\n - True\n - True\n - LabeledSystem\n - 'siesta/aimd_output'\n * - cp2k\n - output\n - False\n - True\n - LabeledSystem\n - 'cp2k/output'\n * - QE\n - log\n - False\n - True\n - LabeledSystem\n - 'qe/pw/scf'\n * - QE\n - log\n - True\n - False\n - System\n - 'qe/cp/traj'\n * - QE\n - log\n - True\n - True\n - LabeledSystem\n - 'qe/cp/traj'\n\n\nAccess data\n-----------\n\nThese properties stored in ``System`` and ``LabeledSystem`` can be accessed by operator ``[]`` with the key of the property supplied, for example\n\n.. code-block:: python\n\n coords = d_outcar['coords']\n\nAvailable properties are (nframe: number of frames in the system, natoms: total number of atoms in the system)\n\n.. list-table::\n :header-rows: 1\n\n * - key\n - type\n - dimension\n - are labels\n - description \n * - 'atom_names'\n - list of str\n - ntypes\n - False\n - The name of each atom type\n * - 'atom_numbs'\n - list of int\n - ntypes\n - False\n - The number of atoms of each atom type\n * - 'atom_types'\n - np.ndarray\n - natoms\n - False\n - Array assigning type to each atom\n * - 'cells'\n - np.ndarray\n - nframes x 3 x 3\n - False\n - The cell tensor of each frame\n * - 'coords'\n - np.ndarray\n - nframes x natoms x 3\n - False\n - The atom coordinates\n * - 'energies'\n - np.ndarray\n - nframes\n - True\n - The frame energies\n * - 'forces'\n - np.ndarray\n - nframes x natoms x 3\n - True\n - The atom forces\n * - 'virials'\n - np.ndarray\n - nframes x 3 x 3\n - True\n - The virial tensor of each frame\n\n\nDump data\n---------\n\nThe data stored in ``System`` or ``LabeledSystem`` can be dumped in 'lammps/lmp' or 'vasp/poscar' format, for example:\n\n.. code-block:: 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