diff --git a/lib/hdnnp/Install.py b/lib/hdnnp/Install.py index a9cd1a52ac..3b232f400b 100644 --- a/lib/hdnnp/Install.py +++ b/lib/hdnnp/Install.py @@ -17,16 +17,16 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.1.3" +version = "2.1.4" # help message HELP = """ Syntax from src dir: make lib-hdnnp args="-b" - or: make lib-hdnnp args="-b -v 2.1.3" + or: make lib-hdnnp args="-b -v 2.1.4" or: make lib-hdnnp args="-p /usr/local/n2p2" -Syntax from lib dir: python Install.py -b -v 2.1.3 +Syntax from lib dir: python Install.py -b -v 2.1.4 or: python Install.py -b or: python Install.py -p /usr/local/n2p2 @@ -38,7 +38,7 @@ make lib-hdnnp args="-p $HOME/n2p2" # use existing n2p2 installation in $HOME/n2 # known checksums for different n2p2 versions. used to validate the download. checksums = { \ - '2.1.3' : '5cd30194701db198e4a72ee94fa6e0db', \ + '2.1.4' : '9595b066636cd6b90b0fef93398297a5', \ } # parse and process arguments @@ -61,7 +61,6 @@ if not args.build and not args.path: buildflag = args.build pathflag = args.path is not None n2p2path = args.path -mode = args.mode homepath = fullpath('.') homedir = "%s/n2p2" % (homepath) @@ -98,7 +97,7 @@ if buildflag: # build n2p2 print("Building n2p2 ...") n_cpus = get_cpus() - cmd = 'cd %s/n2p2-%s/src; make -j%d libnnpif' % (homepath, version, n_cpus) + cmd = 'unset MAKEFLAGS MAKELEVEL MAKEOVERRIDES MFLAGS && cd %s/n2p2-%s/src && make -j%d libnnpif' % (homepath, version, n_cpus) try: txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) print(txt.decode('UTF-8')) @@ -106,6 +105,9 @@ if buildflag: print("Make failed with:\n %s" % e.output.decode('UTF-8')) sys.exit(1) + # set correct homedir for linking step + homedir = "%s/n2p2-%s" % (homepath, version) + # create 2 links in lib/hdnnp to n2p2 installation dir print("Creating links to n2p2 include and lib files") @@ -113,5 +115,8 @@ if os.path.isfile("includelink") or os.path.islink("includelink"): os.remove("includelink") if os.path.isfile("liblink") or os.path.islink("liblink"): os.remove("liblink") -os.symlink(os.path.join(homedir, 'src'), 'includelink') -os.symlink(os.path.join(homedir, 'src'), 'liblink') +if os.path.isfile("Makefile.lammps") or os.path.islink("Makefile.lammps"): + os.remove("Makefile.lammps") +os.symlink(os.path.join(homedir, 'include'), 'includelink') +os.symlink(os.path.join(homedir, 'lib'), 'liblink') +os.symlink(os.path.join(homedir, 'lib', 'Makefile.lammps-extra'), 'Makefile.lammps') diff --git a/lib/hdnnp/Makefile.lammps b/lib/hdnnp/Makefile.lammps deleted file mode 100644 index 3b5ce3ab42..0000000000 --- a/lib/hdnnp/Makefile.lammps +++ /dev/null @@ -1,24 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used -# Normally, you do NOT need to edit this file! - -# Check out if n2p2 or a link is right here. -N2P2_LOCALDIR=$(realpath ../../lib/hdnnp/n2p2) -ifeq ($(N2P2_DIR),) - N2P2_DIR=$(shell test -d $(N2P2_LOCALDIR) && echo $(N2P2_LOCALDIR)) -else -# If n2p2 is not found in this directory then use environment variable or set manually here: -# N2P2_DIR= -endif - -# Give up if n2p2 not found yet. -ifeq ($(N2P2_DIR),) -$(error Cannot find library for USER-HDNNP package, please set environment or make variable N2P2_DIR manually.) -endif - -# Read extra N2P2_ compilation flags from makefile provided by n2p2: -include $(N2P2_DIR)/lib/Makefile.lammps-extra - -# Next, add general info to include/lib/path variables. -hdnnp_SYSINC += -I$(N2P2_DIR)/include -hdnnp_SYSLIB += -L$(N2P2_DIR)/lib -lnnpif -lnnp -hdnnp_SYSPATH += diff --git a/src/USER-HDNNP/Install.sh b/src/USER-HDNNP/Install.sh index 8ee16c53ca..74e5f1b91e 100644 --- a/src/USER-HDNNP/Install.sh +++ b/src/USER-HDNNP/Install.sh @@ -38,6 +38,8 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then sed -i -e 's/[^ \t]*hdnnp[^ \t]* //g' ../Makefile.package + sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/hdnnp/includelink |' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/hdnnp/liblink |' ../Makefile.package sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(hdnnp_SYSINC) |' ../Makefile.package sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(hdnnp_SYSLIB) |' ../Makefile.package sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(hdnnp_SYSPATH) |' ../Makefile.package @@ -47,9 +49,8 @@ if (test $1 = 1) then sed -i -e '/^include.*hdnnp.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs sed -i -e '4 i \ -include ..\/..\/lib\/hdnnp\/Makefile.lammps\ +include ..\/..\/lib\/hdnnp\/Makefile.lammps ' ../Makefile.package.settings - fi elif (test $1 = 0) then