From 5dacfc47cab35788dfa9be18591376113ed711d2 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 17 Sep 2020 10:57:49 -0400 Subject: [PATCH] Change return type of lammps.get_natoms to int Closes PR #2370 --- python/lammps.py | 12 ++++++------ unittest/python/python-commands.py | 20 ++++++++++---------- unittest/python/python-numpy.py | 4 ++-- 3 files changed, 18 insertions(+), 18 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index 10a7bcc67e..a554f66a02 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -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) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index f6d48c8bba..0b853a207e 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -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) ############################## diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index 0809ec58f1..3570dfab12 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -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)