blob: 54dbcc43259123922dd045afcd1883647440c1f3 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
|
# Maintainer: yuhldr@qq.com
# Contributor: Wes Barnett <wes AT w barnett DOT us>
# Contributor: physkets <physkets // at // tutanota dot com>
_pkgname=lammps
pkgname=${_pkgname}-git
pkgver=36907.75682ff
pkgrel=1
pkgdesc="Large-scale Atomic/Molecular Massively Parallel Simulator"
url="https://lammps.sandia.gov/"
arch=('x86_64')
license=('GPL')
depends=('fftw' 'openmpi' 'ffmpeg' 'libpng')
makedepends=('cmake>=3.1')
conflicts=('lammps')
provides=('lammps')
source=('git+https://github.com/lammps/lammps.git')
sha512sums=('SKIP')
optdepends=('clang' 'python' 'python-mpi4py')
prepare() {
cd ${_pkgname}
filepath=$(echo $(cd ../../ && pwd))/my_pair
if [ -d "$filepath" ] && [ "`ls -A $filepath`" != "" ];then
msg2 ""
msg2 "******* Custom potential energy has been copied *******"
msg2 "******* 自定义势能已经复制 *******"
cp "$filepath"/* ./src/
else
mkdir -p "$filepath"
msg2 "Before installation, you can add custom potential energy in $filepath"
msg2 "安装前，可以在 $filepath 添加自定义势能"
fi
msg2 "3"
sleep 1
msg2 "2"
sleep 1
msg2 "1"
sleep 1
rm -rf build
mkdir -p build
}
build() {
cd ${_pkgname}/build
# Currently, `basic.cmake`, which contains `KSPACE MANYBODY MOLECULE RIGID`
# `-C ../cmake/presets/basic.cmake` Can be deleted
# Add packages here by using -D PKG_<NAME>=on
# See manual for list of packages
# See https://docs.lammps.org/Build_package.html
# 当前使用默认 `basic.cmake` 其中包含 KSPACE MANYBODY MOLECULE RIGID
# 可在 `../cmake/presets/basic.cmake` 文件中查看
# `-C ../cmake/presets/basic.cmake` 可删除
# 然后根据lammps文档: https://docs.lammps.org/Build_package.html 手动添加你需要的包
# 用 -D PKG_包名=on 添加到 ../cmake \ 前面即可，例如：
cmake \
-D PKG_PHONON=on \
-D PKG_KSPACE=on \
-D PKG_MANYBODY=yes \
../cmake \
-DPKG_MOLECULE=yes \
-DLAMMPS_EXCEPTIONS=yes \
-DBUILD_LIB=yes \
-DBUILD_SHARED_LIBS=yes \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_INSTALL_PREFIX="/usr" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_INSTALL_LIBEXECDIR="/usr/lib"
cmake --build . -j $(($(nproc) - 1))
}
package() {
cd ${_pkgname}/build
# 安装python库
sed -i "s/'--force-reinstall'/'--break-system-packages', '--force-reinstall'/g" ../python/install.py
export PYTHONUSERBASE="${pkgdir}/usr"
make DESTDIR="${pkgdir}" install
make install-python
mkdir -p "${pkgdir}/usr/share/examples/lammps"
cp -r "../examples/." "${pkgdir}/usr/share/examples/lammps/"
find "${pkgdir}/usr/share/examples/lammps/" -type f -exec chmod 644 '{}' +
install -Dm644 "../tools/vim/lammps.vim" "${pkgdir}/usr/share/vim/vimfiles/syntax/lammps.vim"
install -Dm644 "../tools/vim/filetype.vim" "${pkgdir}/usr/share/vim/vimfiles/ftdetect/lammps.vim"
install -Dm644 "../tools/kate/lammps.xml" "${pkgdir}/usr/share/katepart5/syntax/lammps.xml"
}
|