Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models (2d2c1954) · Commits · 郑智淋 / lammps

lib/kim/Install.py

+4 −7

Original line number	Diff line number	Diff line
		@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
		# settings

		thisdir = fullpath('.')
		version = "kim-api-2.0.2"
		version = "kim-api-2.1.1"

		# help message

		@@ -39,11 +39,8 @@ make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditt
		make lib-kim args="-b -a everything" # install KIM API lib with all models
		make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver

		See the list of KIM model drivers here:
		https://openkim.org/browse/model-drivers/alphabetical

		See the list of all KIM models here:
		https://openkim.org/browse/models/by-model-drivers
		https://openkim.org/browse/models
		"""

		pgroup = parser.add_mutually_exclusive_group()
		@@ -132,7 +129,7 @@ if buildflag:

		# build kim-api
		print("Building kim-api ...")
		cmd = 'cd "%s/%s/build" && make' % (thisdir, version)
		cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version)
		txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
		if verboseflag:
		print(txt.decode("UTF-8"))
		@@ -140,7 +137,7 @@ if buildflag:
		# install kim-api

		print("Installing kim-api ...")
		cmd = 'cd "%s/%s/build" && make install' % (thisdir, version)
		cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version)
		txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
		if verboseflag:
		print(txt.decode("UTF-8"))

lib/kim/README

+10 −12

Original line number	Diff line number	Diff line
		This directory contains build settings for the KIM API library which
		is required to use the KIM package and its pair_style kim command in a
		LAMMPS input script.
		This directory contains build settings for the KIM API library which is
		required to use the KIM package and its kim_init, kim_interactions, kim_query,
		and pair_kim commands in a LAMMPS input script.

		Information about the KIM project can be found at https://openkim.org.
		The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn).
		Ryan Elliott is the main developer for the KIM API and he also
		maintains the code that implements the pair_style kim command.
		maintains the code that implements the KIM commands.

		You can type "make lib-kim" from the src directory to see help on
		how to download and build this library via make commands, or you can
		@@ -13,11 +13,9 @@ do the same thing by typing "python Install.py" from within this
		directory, or you can do it manually by following the instructions
		below.

		As of KIM API version 2, the KIM package also provides a LAMMPS command
		to perform queries through the OpenKIM web API. This feature requires
		that the CURL library (libcurl) development package and its configuration
		query tool, curl-config, are installed. The provided Makefile.lammps
		is set up to automatically detect this.
		Use of the kim_query command requires that the CURL library (libcurl)
		development package and its configuration query tool, curl-config, are
		installed. The provided Makefile.lammps is set up to automatically detect this.

		-----------------

		@@ -40,8 +38,8 @@ $ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z

		3. Build and install the kim-api and model

		$ make
		$ make install
		$ make -j2
		$ make -j2 install

		4. Remove source and build files

		@@ -53,7 +51,7 @@ $ rm -rf kim-api-X.Y.Z.txz
		desired value)

		$ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate
		$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
		$ kim-api-collections-management install system EAM_ErcolessiAdams_1994_Al__MO_324507536345_002


		-----------------

src/KIM/pair_kim.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -826,7 +826,7 @@ void PairKIM::set_argument_pointers()
		} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
		KIM_SUPPORT_STATUS_notSupported)) {
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0]));
		pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, &(vatom[0][0]));
		}

		if (kimerror) error->all(FLERR,"Unable to set KIM argument pointers");

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