Merge pull request #45 from akohlmey/small-bugfixes (596b260f) · Commits · 郑智淋 / lammps

src/.gitignore

+2 −0

Original line number	Diff line number	Diff line
		@@ -303,6 +303,8 @@
		/fix_bond_create.h
		/fix_bond_swap.cpp
		/fix_bond_swap.h
		/fix_cmap.cpp
		/fix_cmap.h
		/fix_deposit.cpp
		/fix_deposit.h
		/fix_efield.cpp

src/Make.py

+15 −13

Original line number	Diff line number	Diff line
		@@ -85,7 +85,8 @@ def switch2str(switches,switch_order):
		def compile_check(compiler,ccflags,warn):
		open("tmpauto.cpp",'w').write("int main(int, char **) {}\n")
		tmp = "%s %s -c tmpauto.cpp" % (compiler,ccflags)
		txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode()
		try: txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode()
		except subprocess.CalledProcessError as e: txt = e.output
		flag = 1
		if txt or not os.path.isfile("tmpauto.o"):
		flag = 0
		@@ -104,7 +105,8 @@ def compile_check(compiler,ccflags,warn):
		def link_check(linker,linkflags,libs,warn):
		open("tmpauto.cpp",'w').write("int main(int, char **) {}\n")
		tmp = "%s %s -o tmpauto tmpauto.cpp %s" % (linker,linkflags,libs)
		txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode()
		try: txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode()
		except subprocess.CalledProcessError as e: txt = e.output
		flag = 1
		if txt or not os.path.isfile("tmpauto"):
		flag = 0
		@@ -588,7 +590,7 @@ class Actions(object):
		else:
		print(tmp)
		try: subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/lmp_auto" % dir.src):
		error('Unsuccessful "make auto"')
		@@ -1066,7 +1068,7 @@ class ATC(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libatc.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1117,7 +1119,7 @@ class AWPMD(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libawpmd.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1168,7 +1170,7 @@ class COLVARS(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libcolvars.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1225,7 +1227,7 @@ class CUDA(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/liblammpscuda.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1315,7 +1317,7 @@ class GPU(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libgpu.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1365,7 +1367,7 @@ class H5MD(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libch5md.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1416,7 +1418,7 @@ class MEAM(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libmeam.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1467,7 +1469,7 @@ class POEMS(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libpoems.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1553,7 +1555,7 @@ class QMMM(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libqmmm.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):
		@@ -1604,7 +1606,7 @@ class REAX(object):
		if verbose: subprocess.call(txt,shell=True)
		else:
		try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True)
		except Exception as e: print(e.output)
		except subprocess.CalledProcessError as e: print(e.output)

		if not os.path.isfile("%s/libreax.a" % libdir) or \
		not os.path.isfile("%s/Makefile.lammps" % libdir):

src/fix_addforce.cpp

+4 −7

Original line number	Diff line number	Diff line
		@@ -203,13 +203,10 @@ void FixAddForce::init()
		update->whichflag == 2 && estyle == NONE)
		error->all(FLERR,"Must use variable energy with fix addforce");

		int max_respa = 0;

		if (strstr(update->integrate_style,"respa"))
		max_respa = ((Respa *) update->integrate)->nlevels-1;

		if (respa_level >= 0)
		ilevel_respa = MIN(respa_level,max_respa);
		if (strstr(update->integrate_style,"respa")) {
		ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
		if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
		}
		}

		/* ---------------------------------------------------------------------- */

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