misc doc fixes to python section
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@ -16,7 +16,7 @@ can be handled through the Python exception handling mechanism.
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try:
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try:
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# LAMMPS will normally terminate itself and the running process if an error
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# LAMMPS will normally terminate itself and the running process if an error
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# occurs. This would kill the Python interpreter. The library wrapper will
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# occurs. This would kill the Python interpreter. The library wrapper will
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# detect that an error has occured and throw a Python exception
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# detect that an error has occurred and throw a Python exception
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lmp.command('unknown')
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lmp.command('unknown')
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except MPIAbortException as ae:
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except MPIAbortException as ae:
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@ -2,7 +2,7 @@ Neighbor list access
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====================
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====================
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Access to neighbor lists is handled through a couple of wrapper classes
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Access to neighbor lists is handled through a couple of wrapper classes
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that allows to treat it like either a python list or a NumPy array. The
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that allows one to treat it like either a python list or a NumPy array. The
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access procedure is similar to that of the C-library interface: use one
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access procedure is similar to that of the C-library interface: use one
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of the "find" functions to look up the index of the neighbor list in the
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of the "find" functions to look up the index of the neighbor list in the
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global table of neighbor lists and then get access to the neighbor list
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global table of neighbor lists and then get access to the neighbor list
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@ -79,11 +79,11 @@ potential is shown below.
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* :py:meth:`lammps.get_neighlist_element_neighbors()`: Get element in neighbor list and its neighbors
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* :py:meth:`lammps.get_neighlist_element_neighbors()`: Get element in neighbor list and its neighbors
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* :py:meth:`lammps.find_pair_neighlist() <lammps.lammps.find_pair_neighlist()>`: Find neighbor list of pair style
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* :py:meth:`lammps.find_pair_neighlist() <lammps.lammps.find_pair_neighlist()>`: Find neighbor list of pair style
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* :py:meth:`lammps.find_fix_neighlist() <lammps.lammps.find_pair_neighlist()>`: Find neighbor list of pair style
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* :py:meth:`lammps.find_fix_neighlist() <lammps.lammps.find_pair_neighlist()>`: Find neighbor list of fix style
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* :py:meth:`lammps.find_compute_neighlist() <lammps.lammps.find_pair_neighlist()>`: Find neighbor list of pair style
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* :py:meth:`lammps.find_compute_neighlist() <lammps.lammps.find_pair_neighlist()>`: Find neighbor list of compute style
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**NumPy Methods:**
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**NumPy Methods:**
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* :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>`: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays
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* :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>`: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays
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* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist_element_neighbors()>`: Get element in neighbor list and its neighbors (as numpy array)
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* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist_element_neighbors()>`: Get element in neighbor list and its neighbors (as a numpy array)
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@ -23,19 +23,19 @@ passed by all calling processors, to individual atoms, which may be
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owned by different processors.
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owned by different processors.
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Note that the data returned by the gather methods,
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Note that the data returned by the gather methods,
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e.g. gather_atoms("x"), is different from the data structure returned
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e.g. :code:`gather_atoms("x")`, is different from the data structure returned
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by extract_atom("x") in four ways. (1) Gather_atoms() returns a
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by :code:`extract_atom("x")` in four ways. (1) :code:`gather_atoms()` returns a
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vector which you index as x[i]; extract_atom() returns an array
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vector which you index as x[i]; :code:`extract_atom()` returns an array
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which you index as x[i][j]. (2) Gather_atoms() orders the atoms
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which you index as x[i][j]. (2) :code:`gather_atoms()` orders the atoms
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by atom ID while extract_atom() does not. (3) Gather_atoms() returns
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by atom ID while :code:`extract_atom()` does not. (3) :code:`gather_atoms()` returns
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a list of all atoms in the simulation; extract_atoms() returns just
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a list of all atoms in the simulation; :code:`extract_atoms()` returns just
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the atoms local to each processor. (4) Finally, the gather_atoms()
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the atoms local to each processor. (4) Finally, the :code:`gather_atoms()`
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data structure is a copy of the atom coords stored internally in
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data structure is a copy of the atom coords stored internally in
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LAMMPS, whereas extract_atom() returns an array that effectively
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LAMMPS, whereas :code:`extract_atom()` returns an array that effectively
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points directly to the internal data. This means you can change
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points directly to the internal data. This means you can change
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values inside LAMMPS from Python by assigning a new values to the
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values inside LAMMPS from Python by assigning a new values to the
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extract_atom() array. To do this with the gather_atoms() vector, you
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:code:`extract_atom()` array. To do this with the :code:`gather_atoms()` vector, you
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need to change values in the vector, then invoke the scatter_atoms()
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need to change values in the vector, then invoke the :code:`scatter_atoms()`
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method.
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method.
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For the scatter methods, the array of coordinates passed to must be a
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For the scatter methods, the array of coordinates passed to must be a
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@ -2067,7 +2067,7 @@ class lammps(object):
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""" List of the names of enabled packages in the LAMMPS shared library
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""" List of the names of enabled packages in the LAMMPS shared library
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This is a wrapper around the functions :cpp:func:`lammps_config_package_count`
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This is a wrapper around the functions :cpp:func:`lammps_config_package_count`
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and :cpp:func`lammps_config_package_name` of the library interface.
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and :cpp:func:`lammps_config_package_name` of the library interface.
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:return
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:return
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"""
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"""
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@ -271,11 +271,11 @@ class numpy_wrapper:
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# -------------------------------------------------------------------------
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# -------------------------------------------------------------------------
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def gather_bonds(self):
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def gather_bonds(self):
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"""Retrieve global list of bonds as NumPy array
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"""Retrieve global list of bonds as a NumPy array
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.. versionadded:: 28Jul2021
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.. versionadded:: 28Jul2021
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This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`
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This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`.
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It behaves the same as the original method, but returns a NumPy array instead
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It behaves the same as the original method, but returns a NumPy array instead
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of a ``ctypes`` list.
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of a ``ctypes`` list.
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@ -289,11 +289,11 @@ class numpy_wrapper:
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# -------------------------------------------------------------------------
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# -------------------------------------------------------------------------
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def gather_angles(self):
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def gather_angles(self):
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""" Retrieve global list of angles as NumPy array
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""" Retrieve global list of angles as a NumPy array
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.. versionadded:: 8Feb2023
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.. versionadded:: 8Feb2023
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This is a wrapper around :py:meth:`lammps.gather_angles() <lammps.lammps.gather_angles()>`
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This is a wrapper around :py:meth:`lammps.gather_angles() <lammps.lammps.gather_angles()>`.
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It behaves the same as the original method, but returns a NumPy array instead
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It behaves the same as the original method, but returns a NumPy array instead
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of a ``ctypes`` list.
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of a ``ctypes`` list.
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@ -307,11 +307,11 @@ class numpy_wrapper:
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# -------------------------------------------------------------------------
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# -------------------------------------------------------------------------
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def gather_dihedrals(self):
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def gather_dihedrals(self):
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""" Retrieve global list of dihedrals as NumPy array
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""" Retrieve global list of dihedrals as a NumPy array
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.. versionadded:: 8Feb2023
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.. versionadded:: 8Feb2023
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This is a wrapper around :py:meth:`lammps.gather_dihedrals() <lammps.lammps.gather_dihedrals()>`
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This is a wrapper around :py:meth:`lammps.gather_dihedrals() <lammps.lammps.gather_dihedrals()>`.
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It behaves the same as the original method, but returns a NumPy array instead
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It behaves the same as the original method, but returns a NumPy array instead
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of a ``ctypes`` list.
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of a ``ctypes`` list.
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@ -325,11 +325,11 @@ class numpy_wrapper:
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# -------------------------------------------------------------------------
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# -------------------------------------------------------------------------
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def gather_impropers(self):
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def gather_impropers(self):
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""" Retrieve global list of impropers as NumPy array
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""" Retrieve global list of impropers as a NumPy array
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.. versionadded:: 8Feb2023
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.. versionadded:: 8Feb2023
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This is a wrapper around :py:meth:`lammps.gather_impropers() <lammps.lammps.gather_impropers()>`
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This is a wrapper around :py:meth:`lammps.gather_impropers() <lammps.lammps.gather_impropers()>`.
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It behaves the same as the original method, but returns a NumPy array instead
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It behaves the same as the original method, but returns a NumPy array instead
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of a ``ctypes`` list.
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of a ``ctypes`` list.
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@ -358,6 +358,7 @@ class Atom2D(Atom):
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@property
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@property
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def velocity(self):
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def velocity(self):
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"""Access to velocity of an atom
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"""Access to velocity of an atom
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:getter: Return velocity of atom
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:getter: Return velocity of atom
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:setter: Set velocity of atom
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:setter: Set velocity of atom
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:type: numpy.array (float, float)
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:type: numpy.array (float, float)
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@ -372,6 +373,7 @@ class Atom2D(Atom):
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@property
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@property
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def force(self):
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def force(self):
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"""Access to force of an atom
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"""Access to force of an atom
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:getter: Return force of atom
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:getter: Return force of atom
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:setter: Set force of atom
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:setter: Set force of atom
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:type: numpy.array (float, float)
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:type: numpy.array (float, float)
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@ -418,7 +420,7 @@ class PyLammps(object):
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"""
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"""
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This is a Python wrapper class around the lower-level
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This is a Python wrapper class around the lower-level
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:py:class:`lammps` class, exposing a more Python-like,
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:py:class:`lammps` class, exposing a more Python-like,
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object-oriented interface for prototyping system inside of IPython and
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object-oriented interface for prototyping systems inside of IPython and
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Jupyter notebooks.
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Jupyter notebooks.
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It either creates its own instance of :py:class:`lammps` or can be
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It either creates its own instance of :py:class:`lammps` or can be
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@ -556,7 +558,7 @@ class PyLammps(object):
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Commands will be added to the command history but not executed.
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Commands will be added to the command history but not executed.
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Add `commands` only to the command history, but do not execute them, so that you can
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Add `commands` only to the command history, but do not execute them, so that you can
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conveniently create Lammps input files, using
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conveniently create LAMMPS input files, using
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:py:meth:`PyLammps.write_script()`.
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:py:meth:`PyLammps.write_script()`.
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"""
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"""
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self._cmd_history.append(cmd)
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self._cmd_history.append(cmd)
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@ -908,7 +910,7 @@ class PyLammps(object):
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class IPyLammps(PyLammps):
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class IPyLammps(PyLammps):
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"""
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"""
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IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammmps interface
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IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammps interface
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It either creates its own instance of :py:class:`lammps` or can be
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It either creates its own instance of :py:class:`lammps` or can be
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initialized with an existing instance. The arguments are the same of the
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initialized with an existing instance. The arguments are the same of the
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