From f61b02eebfb9139edd46e0e66141978fc7719a8c Mon Sep 17 00:00:00 2001
From: Andreas Singraber <andreas.singraber@gmx.at>
Date: Thu, 29 Apr 2021 23:40:53 +0200
Subject: [PATCH] Untested Install.py for traditional make process

---
 lib/hdnnp/Install.py | 117 +++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 117 insertions(+)
 create mode 100644 lib/hdnnp/Install.py

diff --git a/lib/hdnnp/Install.py b/lib/hdnnp/Install.py
new file mode 100644
index 0000000000..a9cd1a52ac
--- /dev/null
+++ b/lib/hdnnp/Install.py
@@ -0,0 +1,117 @@
+#!/usr/bin/env python
+
+"""
+Install.py tool to download, unpack, build, and link to the n2p2 library
+used to automate the steps described in the README file in this dir
+"""
+
+from __future__ import print_function
+import sys, os, platform, subprocess, shutil
+from argparse import ArgumentParser
+
+sys.path.append('..')
+from install_helpers import get_cpus, fullpath, geturl, checkmd5sum
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = "2.1.3"
+
+# 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="-p /usr/local/n2p2"
+
+Syntax from lib dir: python Install.py -b -v 2.1.3
+                 or: python Install.py -b
+                 or: python Install.py -p /usr/local/n2p2
+
+Example:
+
+make lib-hdnnp args="-b"   # download/build in lib/hdnnp/n2p2
+make lib-hdnnp args="-p $HOME/n2p2" # use existing n2p2 installation in $HOME/n2p2
+"""
+
+# known checksums for different n2p2 versions. used to validate the download.
+checksums = { \
+        '2.1.3' : '5cd30194701db198e4a72ee94fa6e0db', \
+        }
+
+# parse and process arguments
+
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the n2p2 library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing n2p2 installation")
+parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
+                    help="set version of n2p2 to download and build (default: %s)" % version)
+
+args = parser.parse_args()
+
+# print help message and exit, if neither build nor path options are given
+if not args.build and not args.path:
+  parser.print_help()
+  sys.exit(HELP)
+
+buildflag = args.build
+pathflag = args.path is not None
+n2p2path = args.path
+mode = args.mode
+
+homepath = fullpath('.')
+homedir = "%s/n2p2" % (homepath)
+
+if pathflag:
+    if not os.path.isdir(n2p2path):
+      sys.exit("n2p2 path %s does not exist" % n2p2path)
+    homedir = fullpath(n2p2path)
+    if not os.path.isfile(os.path.join(homedir, 'include', 'InterfaceLammps.h')):
+      sys.exit("No n2p2 installation found at %s" % n2p2path)
+
+# download and unpack n2p2 tarball
+
+if buildflag:
+  url = "https://github.com/CompPhysVienna/n2p2/archive/v%s.tar.gz" % (version)
+  filename = "n2p2-%s.tar.gz" %version
+  print("Downloading n2p2 ...")
+  geturl(url, filename)
+
+  # verify downloaded archive integrity via md5 checksum, if known.
+  if version in checksums:
+    if not checkmd5sum(checksums[version], filename):
+      sys.exit("Checksum for n2p2 library does not match")
+
+  print("Unpacking n2p2 source tarball ...")
+  if os.path.exists("%s/n2p2-%s" % (homepath, version)):
+    shutil.rmtree("%s/n2p2-%s" % (homepath, version))
+  if os.path.exists(homedir):
+    shutil.rmtree(homedir)
+  cmd = 'cd "%s"; tar -xzvf %s' % (homepath, filename)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  os.remove(os.path.join(homepath, filename))
+
+  # build n2p2
+  print("Building n2p2 ...")
+  n_cpus = get_cpus()
+  cmd = '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'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
+
+# create 2 links in lib/hdnnp to n2p2 installation dir
+
+print("Creating links to n2p2 include and lib files")
+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')