blob: 2cb63cebfa2214265a5390eb8243b4e818e9eaac (
plain) (
blame)
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
|
# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack.package import *
class Libmolgrid(CMakePackage):
"""libmolgrid is a library to generate tensors from molecular data, with properties
that make its output particularly suited to machine learning."""
homepage = "https://gnina.github.io/libmolgrid/"
url = "https://github.com/gnina/libmolgrid/archive/refs/tags/v0.5.2.tar.gz"
maintainers("RMeli")
license("Apache-2.0")
version("0.5.3", sha256="a9f7a62cdeb516bc62a06b324cdd33b095a787df175c6166d74a8d30b6916abb")
version("0.5.2", sha256="e732d13a96c2f374d57a73999119bef700172d392c195c751214aa6ac6680c3a")
depends_on("zlib-api")
depends_on("boost +regex +test +program_options +system +filesystem +iostreams +python")
depends_on("openbabel@3:~gui~cairo")
depends_on("cuda@11")
depends_on("python")
depends_on("py-numpy")
depends_on("py-pytest")
def cmake_args(self):
ob_incl = os.path.join(self.spec["openbabel"].prefix.include, "openbabel3")
ob_libs = self.spec["openbabel"].libs.joined(";")
args = [
"-DOPENBABEL3_INCLUDE_DIR=" + ob_incl,
"-DOPENBABEL3_LIBRARIES=" + ob_libs,
f"-DPYTHON_EXECUTABLE={self.spec['python'].command.path}",
]
return args
|
