Loading lib/kim/Install.py +21 −34 Original line number Diff line number Diff line Loading @@ -12,21 +12,21 @@ help = """ Syntax from src dir: make lib-kim args="-b -v version -a kim-name" or: make lib-kim args="-b -a everything" or: make lib-kim args="-n -a kim-name" or: make lib-kim args="-p /usr/local/lib/kim-api-v2 -a kim-name" or: make lib-kim args="-p /home/bob/kim -a kim-name" Syntax from lib dir: python Install.py -b -v version -a kim-name or: python Install.py -b -a everything or: python Install.py -n -a kim-name or: python Install.py -p /usr/local/lib/kim-api-v2 -a kim-name or: python Install.py -p /home/bob/kim -a kim-name specify one or more options, order does not matter -v = version of KIM API library to use default = kim-api-v2.0.0-beta.1 (current as of July 2018) default = kim-api-v2.0.0-beta.2 (current as of November 2018) -b = download and build base KIM API library with example Models this will delete any previous installation in the current folder -n = do NOT download and build base KIM API library. Use an existing installation -p = specify location of KIM API installation (implies -n) -p = specify install prefix of KIM API installation (implies -n) -a = add single KIM model or model driver with kim-name to existing KIM API lib (see example below). If kim-name = everything, then rebuild KIM API library with Loading Loading @@ -109,7 +109,7 @@ nargs = len(args) if nargs == 0: error() thisdir = os.environ['PWD'] version = "kim-api-v2.0.0-beta.1" version = "kim-api-v2.0.0-beta.2" buildflag = False everythingflag = False Loading Loading @@ -160,13 +160,10 @@ if pathflag: error() # configure LAMMPS to use existing kim-api installation with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) mkfile.write(".DUMMY: print_dir\n\n") mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: pffile.write("%s" % kimdir) print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) else: kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) Loading @@ -182,13 +179,10 @@ if buildflag: # configure LAMMPS to use kim-api to be installed with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) mkfile.write(".DUMMY: print_dir\n\n") mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: pffile.write("%s" % kimdir) print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) # download entire kim-api tarball Loading @@ -201,32 +195,25 @@ if buildflag: # configure kim-api print("Configuring kim-api ...") cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") cmd = 'cd "%s/%s"; make' % (thisdir,version) cmd = 'cd "%s/%s/build" && make' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # install kim-api print("Installing kim-api ...") cmd = 'cd "%s/%s"; make install' % (thisdir,version) cmd = 'cd "%s/%s/build" && make install' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # remove source files print("Building and installing example Models") cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print (txt.decode("UTF-8")) cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print (txt.decode("UTF-8")) print("Removing kim-api source and build files ...") cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) Loading @@ -241,9 +228,9 @@ if buildflag: # add single OpenKIM model if addflag: makefile_path = os.path.join(thisdir, "Makefile.KIM_DIR") if os.path.isfile(makefile_path): cmd = 'make --no-print-directory -f %s print_dir' % makefile_path pf_path = os.path.join(thisdir, "kim-prefix.txt") if os.path.isfile(pf_path): cmd = 'cat %s' % pf_path kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if not os.path.isdir(kimdir): Loading lib/kim/Makefile.lammps +15 −2 Original line number Diff line number Diff line Loading @@ -13,5 +13,18 @@ # Settings that the LAMMPS build will import when this package is installed kim_SYSINC = $(shell pkg-config --cflags libkim-api-v2) kim_SYSLIB = $(shell pkg-config --libs libkim-api-v2) ifeq ($(strip $(shell pkg-config --version)),) $(error 'pkg-config' not found, but is required to configure the KIM API) endif kim_PREFIX := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null) kim_PREFIX := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,) kim_PREFIX := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX)) kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) ifeq ($(strip $(kim_SYSINC)),) $(error 'pkg-config' could not find an installed KIM API library.) endif lib/kim/README +12 −18 Original line number Diff line number Diff line Loading @@ -3,10 +3,9 @@ is required to use the KIM package and its pair_style kim command 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) and James Sethna (Cornell U). Ryan Elliott is the main developer for the KIM API and he also maintains the code that implements the pair_style kim command. 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. 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 Loading @@ -21,7 +20,7 @@ Instructions: 1. Configure lammps for use with the kim-api library installed in this directory # replace X.Y.Z as appropriate here and below $ printf "KIM_INSTALL_DIR=${PWD}/installed-kim-api-vX.Y.Z\n" > ./Makefile.KIM_DIR $ printf "${PWD}/installed-kim-api-vX.Y.Z" > ./kim-prefix.txt 2. Download and unpack the kim-api Loading @@ -30,26 +29,21 @@ $ tar zxvf kim-api-vX.Y.Z.txz # configure the kim-api $ cd kim-api-vX.Y.Z $ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z $ mkdir build && cd build $ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX.Y.Z 3. Build and install the kim-api and model $ make $ make install 4. To install the example models shipped with the kim-api $ cd examples $ make model-drivers-all-system $ make models-all-system $ cd ../.. 5. Remove source and build files 4. Remove source and build files $ cd ../../ $ rm -rf kim-api-vX.Y.Z $ rm -rf kim-api-vX.Y.Z.txz 6. To add items do the following (replace the kim item name with your 5. To add items do the following (replace the kim item name with your desired value) $ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate Loading @@ -65,6 +59,6 @@ $ cd lammpos/src $ make yes-kim $ make g++ (or whatever target you wish) Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory are required to allow the LAMMPS build to find the necessary KIM files. You should not normally need to edit these files. Note that the Makefile.lammps file in this directory is required to allow the LAMMPS build to find the necessary KIM files. You should not normally need to edit these files. Loading
lib/kim/Install.py +21 −34 Original line number Diff line number Diff line Loading @@ -12,21 +12,21 @@ help = """ Syntax from src dir: make lib-kim args="-b -v version -a kim-name" or: make lib-kim args="-b -a everything" or: make lib-kim args="-n -a kim-name" or: make lib-kim args="-p /usr/local/lib/kim-api-v2 -a kim-name" or: make lib-kim args="-p /home/bob/kim -a kim-name" Syntax from lib dir: python Install.py -b -v version -a kim-name or: python Install.py -b -a everything or: python Install.py -n -a kim-name or: python Install.py -p /usr/local/lib/kim-api-v2 -a kim-name or: python Install.py -p /home/bob/kim -a kim-name specify one or more options, order does not matter -v = version of KIM API library to use default = kim-api-v2.0.0-beta.1 (current as of July 2018) default = kim-api-v2.0.0-beta.2 (current as of November 2018) -b = download and build base KIM API library with example Models this will delete any previous installation in the current folder -n = do NOT download and build base KIM API library. Use an existing installation -p = specify location of KIM API installation (implies -n) -p = specify install prefix of KIM API installation (implies -n) -a = add single KIM model or model driver with kim-name to existing KIM API lib (see example below). If kim-name = everything, then rebuild KIM API library with Loading Loading @@ -109,7 +109,7 @@ nargs = len(args) if nargs == 0: error() thisdir = os.environ['PWD'] version = "kim-api-v2.0.0-beta.1" version = "kim-api-v2.0.0-beta.2" buildflag = False everythingflag = False Loading Loading @@ -160,13 +160,10 @@ if pathflag: error() # configure LAMMPS to use existing kim-api installation with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) mkfile.write(".DUMMY: print_dir\n\n") mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: pffile.write("%s" % kimdir) print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) else: kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) Loading @@ -182,13 +179,10 @@ if buildflag: # configure LAMMPS to use kim-api to be installed with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) mkfile.write(".DUMMY: print_dir\n\n") mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: pffile.write("%s" % kimdir) print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) # download entire kim-api tarball Loading @@ -201,32 +195,25 @@ if buildflag: # configure kim-api print("Configuring kim-api ...") cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") cmd = 'cd "%s/%s"; make' % (thisdir,version) cmd = 'cd "%s/%s/build" && make' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # install kim-api print("Installing kim-api ...") cmd = 'cd "%s/%s"; make install' % (thisdir,version) cmd = 'cd "%s/%s/build" && make install' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # remove source files print("Building and installing example Models") cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print (txt.decode("UTF-8")) cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print (txt.decode("UTF-8")) print("Removing kim-api source and build files ...") cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) Loading @@ -241,9 +228,9 @@ if buildflag: # add single OpenKIM model if addflag: makefile_path = os.path.join(thisdir, "Makefile.KIM_DIR") if os.path.isfile(makefile_path): cmd = 'make --no-print-directory -f %s print_dir' % makefile_path pf_path = os.path.join(thisdir, "kim-prefix.txt") if os.path.isfile(pf_path): cmd = 'cat %s' % pf_path kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if not os.path.isdir(kimdir): Loading
lib/kim/Makefile.lammps +15 −2 Original line number Diff line number Diff line Loading @@ -13,5 +13,18 @@ # Settings that the LAMMPS build will import when this package is installed kim_SYSINC = $(shell pkg-config --cflags libkim-api-v2) kim_SYSLIB = $(shell pkg-config --libs libkim-api-v2) ifeq ($(strip $(shell pkg-config --version)),) $(error 'pkg-config' not found, but is required to configure the KIM API) endif kim_PREFIX := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null) kim_PREFIX := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,) kim_PREFIX := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX)) kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) ifeq ($(strip $(kim_SYSINC)),) $(error 'pkg-config' could not find an installed KIM API library.) endif
lib/kim/README +12 −18 Original line number Diff line number Diff line Loading @@ -3,10 +3,9 @@ is required to use the KIM package and its pair_style kim command 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) and James Sethna (Cornell U). Ryan Elliott is the main developer for the KIM API and he also maintains the code that implements the pair_style kim command. 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. 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 Loading @@ -21,7 +20,7 @@ Instructions: 1. Configure lammps for use with the kim-api library installed in this directory # replace X.Y.Z as appropriate here and below $ printf "KIM_INSTALL_DIR=${PWD}/installed-kim-api-vX.Y.Z\n" > ./Makefile.KIM_DIR $ printf "${PWD}/installed-kim-api-vX.Y.Z" > ./kim-prefix.txt 2. Download and unpack the kim-api Loading @@ -30,26 +29,21 @@ $ tar zxvf kim-api-vX.Y.Z.txz # configure the kim-api $ cd kim-api-vX.Y.Z $ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z $ mkdir build && cd build $ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX.Y.Z 3. Build and install the kim-api and model $ make $ make install 4. To install the example models shipped with the kim-api $ cd examples $ make model-drivers-all-system $ make models-all-system $ cd ../.. 5. Remove source and build files 4. Remove source and build files $ cd ../../ $ rm -rf kim-api-vX.Y.Z $ rm -rf kim-api-vX.Y.Z.txz 6. To add items do the following (replace the kim item name with your 5. To add items do the following (replace the kim item name with your desired value) $ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate Loading @@ -65,6 +59,6 @@ $ cd lammpos/src $ make yes-kim $ make g++ (or whatever target you wish) Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory are required to allow the LAMMPS build to find the necessary KIM files. You should not normally need to edit these files. Note that the Makefile.lammps file in this directory is required to allow the LAMMPS build to find the necessary KIM files. You should not normally need to edit these files.
