Merge branch 'python-lint' into collected-small-changes

python/lammps/core.py

@@ -18,12 +18,20 @@ from __future__ import print_function
 
 import os
 import sys
-from ctypes import *                    # lgtm [py/polluting-import]
+from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \
-from os.path import dirname,abspath,join
+  create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi
+from os.path import dirname, abspath, join
 from inspect import getsourcefile
 
-from .constants import *                # lgtm [py/polluting-import]
+from lammps.constants import LAMMPS_AUTODETECT, LAMMPS_STRING, \
-from .data import *                     # lgtm [py/polluting-import]
+  LAMMPS_INT, LAMMPS_INT_2D, LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, \
+  LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_STYLE_LOCAL, \
+  LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, \
+  LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS, \
+  LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING, \
+  get_ctypes_int
+
+from lammps.data import NeighList
 
 # -------------------------------------------------------------------------
 
@@ -2258,7 +2266,6 @@ class lammps(object):
     :param caller: reference to some object passed to the callback function
     :type: object, optional
     """
-    import numpy as np
 
     def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
       tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1)

python/lammps/numpy_wrapper.py

@@ -18,11 +18,15 @@
 
 from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast
 
+from .constants import  LAMMPS_AUTODETECT, LAMMPS_INT, LAMMPS_INT_2D, \
+  LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, \
+  LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_STYLE_LOCAL, \
+  LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, \
+  LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS, \
+  LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING
 
-from .constants import *                # lgtm [py/polluting-import]
 from .data import NeighList
 
-
 class numpy_wrapper:
   """lammps API NumPy Wrapper
 

python/lammps/pylammps.py

@@ -27,8 +27,8 @@ import sys
 import tempfile
 from collections import namedtuple
 
-from .core import lammps
+from lammps.core import lammps
-from .constants import *                # lgtm [py/polluting-import]
+from lammps.constants import LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING
 
 # -------------------------------------------------------------------------
 

src/ML-IAP/mliap_descriptor.cpp

@@ -28,6 +28,7 @@ MLIAPDescriptor::MLIAPDescriptor(LAMMPS *lmp) :
     cutghost(nullptr), radelem(nullptr), wjelem(nullptr)
 {
   cutmax = 0.0;
+  allocated_elements = 0;
 }
 
 /* ---------------------------------------------------------------------- */

src/ML-IAP/mliap_descriptor_ace.cpp

@@ -57,7 +57,6 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) :
 {
 
   acemlimpl = new ACE_ML_impl;
-  allocated_elements = 0;
   //read in file with CG coefficients or c_tilde coefficients
   ctilde_file = yacefilename;
   delete acemlimpl->basis_set;