Merge branch 'master' of github.com:lammps/lammps into reduce-kokkos-compiler-warnings (6862d707) · Commits · 郑智淋 / lammps

cmake/Modules/Packages/USER-SMD.cmake

+2 −2

Original line number	Diff line number	Diff line
		@@ -9,8 +9,8 @@ if(DOWNLOAD_EIGEN3)
		message(STATUS "Eigen3 download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(Eigen3_build
		URL https://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
		URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
		URL https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz
		URL_MD5 9e30f67e8531477de4117506fe44669b
		CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
		)
		ExternalProject_get_property(Eigen3_build SOURCE_DIR)

lib/smd/Install.py

+7 −9

Original line number	Diff line number	Diff line
		@@ -22,12 +22,10 @@ tarball = "eigen.tar.gz"

		# known checksums for different Eigen versions. used to validate the download.
		checksums = { \
		'3.3.4' : '1a47e78efe365a97de0c022d127607c3', \
		'3.3.5' : 'ee48cafede2f51fe33984ff5c9f48026', \
		'3.3.6' : 'd1be14064b50310b0eb2b49e402c64d7', \
		'3.3.7' : 'f2a417d083fe8ca4b8ed2bc613d20f07' \
		'3.3.7' : '9e30f67e8531477de4117506fe44669b' \
		}


		# help message

		HELP = """
		@@ -36,7 +34,7 @@ Syntax from src dir: make lib-smd args="-b"

		Syntax from lib dir: python Install.py -b
		or: python Install.py -p /usr/include/eigen3"
		or: python Install.py -v 3.3.4 -b
		or: python Install.py -v 3.3.7 -b

		Example:

		@@ -78,7 +76,7 @@ if pathflag:
		if buildflag:
		print("Downloading Eigen ...")
		eigentar = os.path.join(homepath, tarball)
		url = "https://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
		url = "https://gitlab.com/libeigen/eigen/-/archive/%s/eigen-%s.tar.gz" % (version,version)
		geturl(url, eigentar)

		# verify downloaded archive integrity via md5 checksum, if known.
		@@ -89,7 +87,7 @@ if buildflag:


		print("Cleaning up old folders ...")
		edir = glob.glob(os.path.join(homepath, "eigen-eigen-*"))
		edir = glob.glob(os.path.join(homepath, "eigen-*"))
		edir.append(eigenpath)
		for one in edir:
		if os.path.isdir(one):
		@@ -102,8 +100,8 @@ if buildflag:
		os.remove(eigentar)
		else:
		sys.exit("File %s is not a supported archive" % eigentar)
		edir = glob.glob(os.path.join(homepath, "eigen-eigen-*"))
		os.rename(edir[0], eigenpath)
		edir = os.path.join(homepath, "eigen-%s" % version)
		os.rename(edir, eigenpath)

		# create link in lib/smd to Eigen src dir

src/GRANULAR/pair_granular.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -1460,7 +1460,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
		damp_normal = a*meff;
		} else if (damping_model[itype][jtype] == TSUJI) {
		damp_normal = sqrt(meff*knfac);
		}
		} else damp_normal = 0.0;

		damp_normal_prefactor = normal_coeffs[itype][jtype][1]*damp_normal;
		Fdamp = -damp_normal_prefactor*vnnr;

src/KIM/kim_interactions.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -256,7 +256,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
		std::string key = words[1];
		std::string filename = words[2];
		std::vector<std::string> species(words.begin()+3,words.end());
		if (species.size() != atom->ntypes)
		if ((int)species.size() != atom->ntypes)
		error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command");

		FILE *fp;

src/KIM/kim_units.cpp

+0 −2

Original line number	Diff line number	Diff line
		@@ -1016,10 +1016,8 @@ double get_torque_conversion_factor(units from_unit_enum, units to_unit_enum)
		double get_temperature_conversion_factor(units from_unit_enum, units to_unit_enum)
		{
		map<units, map<units, double> > conv;
		double to_si;

		conv[kelvin][kelvin] = 1.0;

		return conv[from_unit_enum][to_unit_enum];
		}

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