HDK: 25.2.3
cann：8.3.RC1
gfortran: 4.4
Ifort: 11.1conda create -n quip python=3.9
conda activate quipgit clone https://atomgit.com/gmq123/QUIP.git
cd QUIP/yum install -y gcc gcc-c++ make
pip install "f90wrap>=0.3.0"
pip install ase>=3.17.0
yum install -y openblas-develmeson setup builddir -Dgap=true -Dmpi=false
meson compile -C builddircat > test_cu.xyz << EOF
1
Lattice="3.615 0 0 0 3.615 0 0 0 3.615" Properties=species:S:1:pos:R:3
Cu 0.0 0.0 0.0
EOF./builddir/src/Programs/quip \
atoms_filename=test_cu.xyz \
init_args='IP LJ' \
param_filename=share/Parameters/ip.parms.LJ.xml \
E
如果您使用 QUIP，请引用以下文献：
@ARTICLE{Csanyi2007-py,
title = "Expressive Programming for Computational Physics in Fortran 95+",
author = "Cs{\'a}nyi, G{\'a}bor and Winfield, Steven and Kermode, J R and De
Vita, A and Comisso, Alessio and Bernstein, Noam and Payne,
Michael C",
journal = "IoP Comput. Phys. Newsletter",
pages = "Spring 2007",
year = 2007
}如果您使用 quippy Python 接口，请引用：
@ARTICLE{Kermode2020-wu,
title = "f90wrap: an automated tool for constructing deep Python
interfaces to modern Fortran codes",
author = "Kermode, James R",
journal = "J. Phys. Condens. Matter",
month = mar,
year = 2020,
keywords = "Fortran; Interfacing; Interoperability; Python; Wrapping codes;
f2py",
language = "en",
issn = "0953-8984, 1361-648X",
pmid = "32209737",
doi = "10.1088/1361-648X/ab82d2"
}如果您使用 GAP 代码，请引用
@ARTICLE{Bartok2010-pw,
title = "Gaussian approximation potentials: the accuracy of quantum
mechanics, without the electrons",
author = "Bart{\'o}k, Albert P and Payne, Mike C and Kondor, Risi and
Cs{\'a}nyi, G{\'a}bor",
journal = "Phys. Rev. Lett.",
volume = 104,
number = 13,
pages = "136403",
month = apr,
year = 2010,
issn = "0031-9007, 1079-7114",
pmid = "20481899",
doi = "10.1103/PhysRevLett.104.136403"
}