pair_pace.cpp: check that units are "metal"

update ace-evaluator (download link + md5sum in cmake and make build systems):  accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
This commit is contained in:
Yury Lysogorskiy
2021-04-09 13:31:40 +02:00
parent 0aee75857a
commit 7b45b691f4
4 changed files with 16 additions and 7 deletions

View File

@ -12,20 +12,22 @@ from argparse import ArgumentParser
sys.path.append('..')
from install_helpers import fullpath, geturl, checkmd5sum
parser = ArgumentParser(prog='Install.py',
description="LAMMPS library build wrapper script")
# settings
thisdir = fullpath('.')
version = "v.2021.2.3.upd2"
version = 'v.2021.4.9'
# known checksums for different PACE versions. used to validate the download.
checksums = { \
'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d', \
'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d',
'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5',
}
parser = ArgumentParser(prog='Install.py',
description="LAMMPS library build wrapper script")
# help message
HELP = """