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Change return type of lammps.get_natoms to int 

Closes PR #2370
This commit is contained in:
Richard Berger 2020-09-17 10:57:49 -04:00
parent 12582edfb7
commit 5dacfc47ca
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GPG Key ID: A9E83994E0BA0CAB
3 changed files with 18 additions and 18 deletions
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12
python/lammps.py
View File

@ -705,9 +705,9 @@ class lammps(object):
underlying :cpp:func:`lammps_get_natoms` function returning a double.
:return: number of atoms
:rtype: float
:rtype: int
"""
return self.lib.lammps_get_natoms(self.lmp)
return int(self.lib.lammps_get_natoms(self.lmp))
# -------------------------------------------------------------------------
@ -1140,7 +1140,7 @@ class lammps(object):
def gather_atoms(self,name,type,count):
if name: name = name.encode()
natoms = self.lib.lammps_get_natoms(self.lmp)
natoms = self.get_natoms()
if type == 0:
data = ((count*natoms)*c_int)()
self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
@ -1154,7 +1154,7 @@ class lammps(object):
def gather_atoms_concat(self,name,type,count):
if name: name = name.encode()
natoms = self.lib.lammps_get_natoms(self.lmp)
natoms = self.get_natoms()
if type == 0:
data = ((count*natoms)*c_int)()
self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
@ -1206,7 +1206,7 @@ class lammps(object):
# e.g. for Python list or NumPy or ctypes
def gather(self,name,type,count):
if name: name = name.encode()
natoms = self.lib.lammps_get_natoms(self.lmp)
natoms = self.get_natoms()
if type == 0:
data = ((count*natoms)*c_int)()
self.lib.lammps_gather(self.lmp,name,type,count,data)
@ -1218,7 +1218,7 @@ class lammps(object):
def gather_concat(self,name,type,count):
if name: name = name.encode()
natoms = self.lib.lammps_get_natoms(self.lmp)
natoms = self.get_natoms()
if type == 0:
data = ((count*natoms)*c_int)()
self.lib.lammps_gather_concat(self.lmp,name,type,count,data)

20
unittest/python/python-commands.py
View File

@ -43,46 +43,46 @@ create_atoms 1 single &
##############################
def testFile(self):
"""Test reading commands from a file"""
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,0)
self.lmp.file(self.demo_file)
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,1)
self.lmp.file(self.cont_file)
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,2)
def testNoFile(self):
"""Test (not) reading commands from no file"""
self.lmp.file(None)
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,0)
def testCommand(self):
"""Test executing individual commands"""
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,0)
cmds = self.demo_input.splitlines()
for cmd in cmds:
self.lmp.command(cmd)
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,1)
def testCommandsList(self):
"""Test executing commands from list of strings"""
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,0)
cmds = self.demo_input.splitlines()+self.cont_input.splitlines()
self.lmp.commands_list(cmds)
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,2)
def testCommandsString(self):
"""Test executing block of commands from string"""
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,0)
self.lmp.commands_string(self.demo_input+self.cont_input)
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,2)
##############################

4
unittest/python/python-numpy.py
View File

@ -25,7 +25,7 @@ class PythonNumpy(unittest.TestCase):
self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
self.lmp.command("compute coordsum all reduce sum x y z")
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,2)
values = self.lmp.numpy.extract_compute("coordsum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR)
self.assertEqual(len(values), 3)
@ -43,7 +43,7 @@ class PythonNumpy(unittest.TestCase):
self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
self.lmp.command("compute ke all ke/atom")
natoms = int(self.lmp.get_natoms())
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,2)
values = self.lmp.numpy.extract_compute("ke", LMP_STYLE_ATOM, LMP_TYPE_VECTOR)
self.assertEqual(len(values), 2)