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add missing documentation

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This commit is contained in:
Richard Berger
2023-06-10 07:45:52 -06:00
parent 235e98ee6a
commit 0e7d91b611
2 changed files with 11 additions and 1 deletions
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5
doc/src/Python_properties.rst
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@ -53,6 +53,7 @@ against invalid accesses.
* :py:meth:`version() <lammps.lammps.version()>`: return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 * :py:meth:`version() <lammps.lammps.version()>`: return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902
* :py:meth:`get_thermo() <lammps.lammps.get_thermo()>`: return current value of a thermo keyword * :py:meth:`get_thermo() <lammps.lammps.get_thermo()>`: return current value of a thermo keyword
* :py:meth:`last_thermo() <lammps.lammps.last_thermo()>`: return a dictionary of the last thermodynamic output
* :py:meth:`get_natoms() <lammps.lammps.get_natoms()>`: total # of atoms as int * :py:meth:`get_natoms() <lammps.lammps.get_natoms()>`: total # of atoms as int
* :py:meth:`reset_box() <lammps.lammps.reset_box()>`: reset the simulation box size * :py:meth:`reset_box() <lammps.lammps.reset_box()>`: reset the simulation box size
* :py:meth:`extract_setting() <lammps.lammps.extract_setting()>`: return a global setting * :py:meth:`extract_setting() <lammps.lammps.extract_setting()>`: return a global setting
@ -60,6 +61,10 @@ against invalid accesses.
* :py:meth:`extract_box() <lammps.lammps.extract_box()>`: extract box info * :py:meth:`extract_box() <lammps.lammps.extract_box()>`: extract box info
* :py:meth:`create_atoms() <lammps.lammps.create_atoms()>`: create N atoms with IDs, types, x, v, and image flags * :py:meth:`create_atoms() <lammps.lammps.create_atoms()>`: create N atoms with IDs, types, x, v, and image flags
**Properties**:
* :py:attr:`last_thermo_step <lammps.lammps.last_thermo_step>`: the last timestep thermodynamic output was computed
.. tab:: PyLammps/IPyLammps API .. tab:: PyLammps/IPyLammps API
In addition to the functions provided by :py:class:`lammps <lammps.lammps>`, :py:class:`PyLammps <lammps.PyLammps>` objects In addition to the functions provided by :py:class:`lammps <lammps.lammps>`, :py:class:`PyLammps <lammps.PyLammps>` objects

7
python/lammps/core.py
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@ -748,6 +748,11 @@ class lammps(object):
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
@property @property
def last_thermo_step(self): def last_thermo_step(self):
""" Get the last timestep where thermodynamic data was computed
:return: the timestep or a negative number if there has not been any thermo output yet
:rtype: int
"""
with ExceptionCheck(self): with ExceptionCheck(self):
ptr = self.lib.lammps_last_thermo(self.lmp, c_char_p("step".encode()), 0) ptr = self.lib.lammps_last_thermo(self.lmp, c_char_p("step".encode()), 0)
return cast(ptr, POINTER(self.c_bigint)).contents.value return cast(ptr, POINTER(self.c_bigint)).contents.value
@ -760,7 +765,7 @@ class lammps(object):
data from the last timestep into a dictionary. The return value data from the last timestep into a dictionary. The return value
is None, if there has not been any thermo output yet. is None, if there has not been any thermo output yet.
:return: value of thermo keyword :return: a dictionary containing the last computed thermo output values
:rtype: dict or None :rtype: dict or None
""" """