(WIP)

lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy

lib/pace/Install.py

@@ -1,4 +1,4 @@
-# TODO#!/usr/bin/env python
+#!/usr/bin/env python
 
 """
 Install.py tool to download, compile, and setup the pace library
@@ -6,7 +6,10 @@ used to automate the steps described in the README file in this dir
 """
 
 from __future__ import print_function
-import sys, subprocess
+
+import shutil
+import subprocess
+import sys
 from argparse import ArgumentParser
 
 sys.path.append('..')
@@ -27,11 +30,9 @@ checksums = { \
     'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
 }
 
-
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
-
 # help message
 
 HELP = """
@@ -55,6 +56,8 @@ parser.add_argument("-v", "--version", default=version, choices=checksums.keys()
                     help="set version of PACE library to download and build (default: %s)" % version)
 parser.add_argument("-vv", "--verbose", action="store_true",
                     help="be more verbose about is happening while this script runs")
+parser.add_argument("-l", "--local", default=None,
+                    help="use local version of PACE library build")
 
 args = parser.parse_args()
 
@@ -67,7 +70,7 @@ buildflag = args.build
 
 verboseflag = args.verbose
 version = args.version
-
+local = args.local
 
 archive_extension = "tar.gz"
 url = "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/%s.%s" % (version, archive_extension)
@@ -75,9 +78,8 @@ unarchived_folder_name = "lammps-user-pace-%s"%(version)
 
 # download PACE tarball, unpack, build PACE
 if buildflag:
-
+    if not local:
         # download entire tarball
-
         print("Downloading pace tarball ...")
         archive_filename = "%s.%s" % (version, archive_extension)
         download_filename = "%s/%s" % (thisdir, archive_filename)
@@ -92,8 +94,17 @@ if buildflag:
 
         print("Unpacking pace tarball ...")
         src_folder = thisdir + "/src"
-  cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
+        cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (
+            thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
         subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+    else:
+        # copy from local version of library PACE
+        print("Copy pace from ", local)
+        src_folder = thisdir + "/src"
+        shutil.copytree(local, src_folder,
+                        # ignore=lambda (s1,s2): ('.git' in s1 or '.git' in s2),
+                        dirs_exist_ok=True)
+
 
     # build
     print("Building libpace ...")
@@ -105,5 +116,8 @@ if buildflag:
     #   remove source files
 
     print("Removing pace build files and archive ...")
-  cmd = 'rm %s; make clean-build' % (download_filename)
+    cmd = 'make clean-build'
+    if not local:
+        cmd = ('rm %s;' % (download_filename))+cmd
     subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+

lib/pace/Makefile

@@ -5,8 +5,14 @@ SHELL = /bin/sh
 YAML_CPP_PATH = src/yaml-cpp
 YAML_CPP_INC = $(YAML_CPP_PATH)/include
 
+WIGNER_CPP_INC = src/wigner-cpp/include/wigner
+
+CNPY_CPP_PATH = src/cnpy
+CNPY_CPP_INC = $(CNPY_CPP_PATH)
+CNPY_SRC_FILES =  $(CNPY_CPP_PATH)/cnpy.cpp
+
 SRC_FILES = $(wildcard src/ML-PACE/*.cpp)
-SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES))
+SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES)) $(CNPY_SRC_FILES)
 
 # ------ DEFINITIONS ------
 
@@ -15,7 +21,7 @@ OBJ =   $(SRC:.cpp=.o)
 
 
 # ------ SETTINGS ------
-CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC)
+CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS
 
 ARCHIVE =	ar
 ARCHFLAG =	-rc

lib/pace/Makefile.lammps

@@ -1,3 +1,3 @@
-pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include
+pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include -I../../lib/pace/src/wigner-cpp/include/wigner -DEXTRA_C_PROJECTIONS
 pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp
 pace_SYSPATH =