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

Merge pull request #4380 from rbberger/python_computes

Browse Source 
Python and library API changes for computes
This commit is contained in:
Axel Kohlmeyer
2025-01-30 14:21:25 -05:00
committed by GitHub
parent 75b33ac436 2b0a6419b7
commit 48893236ec
14 changed files with 426 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

24
python/lammps/core.py
View File

@ -422,6 +422,10 @@ class lammps(object):
self.lib.lammps_extract_variable_datatype.argtypes = [c_void_p, c_char_p]
self.lib.lammps_extract_variable_datatype.restype = c_int
self.lib.lammps_clearstep_compute.argtype = [c_void_p]
self.lib.lammps_addstep_compute.argtype = [c_void_p, c_void_p]
self.lib.lammps_addstep_compute_all.argtype = [c_void_p, c_void_p]
self.lib.lammps_eval.argtypes = [c_void_p, c_char_p]
self.lib.lammps_eval.restype = c_double
@ -1594,6 +1598,26 @@ class lammps(object):
# -------------------------------------------------------------------------
def clearstep_compute(self, nextstep):
with ExceptionCheck(self):
return self.lib.lammps_clearstep_compute(self.lmp)
# -------------------------------------------------------------------------
def addstep_compute(self, nextstep):
with ExceptionCheck(self):
nextstep = self.c_bigint(nextstep)
return self.lib.lammps_addstep_compute(self.lmp, POINTER(nextstep))
# -------------------------------------------------------------------------
def addstep_compute_all(self, nextstep):
with ExceptionCheck(self):
nextstep = self.c_bigint(nextstep)
return self.lib.lammps_addstep_compute_all(self.lmp, POINTER(nextstep))
# -------------------------------------------------------------------------
def flush_buffers(self):
"""Flush output buffers