ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update some linewraps for 100 col limit

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-06-20 18:15:02 -04:00
parent ffc5b12c5f
commit ac615059a7
1 changed files with 13 additions and 24 deletions
Download Patch File Download Diff File Expand all files Collapse all files

37
python/lammps/core.py
View File

@ -188,20 +188,17 @@ class lammps(object):
[c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double] [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double]
self.lib.lammps_reset_box.restype = None self.lib.lammps_reset_box.restype = None
self.lib.lammps_gather_atoms.argtypes = \ self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
[c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_gather_atoms.restype = None self.lib.lammps_gather_atoms.restype = None
self.lib.lammps_gather_atoms_concat.argtypes = \ self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
[c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_gather_atoms_concat.restype = None self.lib.lammps_gather_atoms_concat.restype = None
self.lib.lammps_gather_atoms_subset.argtypes = \ self.lib.lammps_gather_atoms_subset.argtypes = \
[c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
self.lib.lammps_gather_atoms_subset.restype = None self.lib.lammps_gather_atoms_subset.restype = None
self.lib.lammps_scatter_atoms.argtypes = \ self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
[c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_scatter_atoms.restype = None self.lib.lammps_scatter_atoms.restype = None
self.lib.lammps_scatter_atoms_subset.argtypes = \ self.lib.lammps_scatter_atoms_subset.argtypes = \
@ -211,20 +208,17 @@ class lammps(object):
self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p] self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
self.lib.lammps_gather_bonds.restype = None self.lib.lammps_gather_bonds.restype = None
self.lib.lammps_gather.argtypes = \ self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
[c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_gather.restype = None self.lib.lammps_gather.restype = None
self.lib.lammps_gather_concat.argtypes = \ self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
[c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_gather_concat.restype = None self.lib.lammps_gather_concat.restype = None
self.lib.lammps_gather_subset.argtypes = \ self.lib.lammps_gather_subset.argtypes = \
[c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
self.lib.lammps_gather_subset.restype = None self.lib.lammps_gather_subset.restype = None
self.lib.lammps_scatter.argtypes = \ self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
[c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_scatter.restype = None self.lib.lammps_scatter.restype = None
self.lib.lammps_scatter_subset.argtypes = \ self.lib.lammps_scatter_subset.argtypes = \
@ -244,7 +238,8 @@ class lammps(object):
self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int] self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
self.lib.lammps_neighlist_num_elements.restype = c_int self.lib.lammps_neighlist_num_elements.restype = c_int
self.lib.lammps_neighlist_element_neighbors.argtypes = [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))] self.lib.lammps_neighlist_element_neighbors.argtypes = \
[c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
self.lib.lammps_neighlist_element_neighbors.restype = None self.lib.lammps_neighlist_element_neighbors.restype = None
self.lib.lammps_is_running.argtypes = [c_void_p] self.lib.lammps_is_running.argtypes = [c_void_p]
@ -368,11 +363,9 @@ class lammps(object):
if type(cmdargs[i]) is str: if type(cmdargs[i]) is str:
cmdargs[i] = cmdargs[i].encode() cmdargs[i] = cmdargs[i].encode()
cargs = (c_char_p*narg)(*cmdargs) cargs = (c_char_p*narg)(*cmdargs)
self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, \ self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
MPI_Comm, c_void_p]
else: else:
self.lib.lammps_open.argtypes = [c_int, c_char_p, \ self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
MPI_Comm, c_void_p]
self.opened = 1 self.opened = 1
comm_ptr = self.MPI._addressof(comm) comm_ptr = self.MPI._addressof(comm)
@ -390,8 +383,7 @@ class lammps(object):
if type(cmdargs[i]) is str: if type(cmdargs[i]) is str:
cmdargs[i] = cmdargs[i].encode() cmdargs[i] = cmdargs[i].encode()
cargs = (c_char_p*narg)(*cmdargs) cargs = (c_char_p*narg)(*cmdargs)
self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, \ self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
c_void_p]
self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None)) self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
else: else:
self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p] self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]
@ -963,17 +955,14 @@ class lammps(object):
return ptr return ptr
elif ctype == LMP_SIZE_COLS: elif ctype == LMP_SIZE_COLS:
if cstyle == LMP_STYLE_GLOBAL \ if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL:
or cstyle == LMP_STYLE_ATOM \
or cstyle == LMP_STYLE_LOCAL:
self.lib.lammps_extract_compute.restype = POINTER(c_int) self.lib.lammps_extract_compute.restype = POINTER(c_int)
with ExceptionCheck(self): with ExceptionCheck(self):
ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype) ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)
return ptr[0] return ptr[0]
elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS: elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS:
if cstyle == LMP_STYLE_GLOBAL \ if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL:
or cstyle == LMP_STYLE_LOCAL:
self.lib.lammps_extract_compute.restype = POINTER(c_int) self.lib.lammps_extract_compute.restype = POINTER(c_int)
with ExceptionCheck(self): with ExceptionCheck(self):
ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype) ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype)