pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitLab,
5 writeTextFile,
6 fetchurl,
7 blas,
8 lapack,
9 mpi,
10 fftw,
11 scalapack,
12 libxc,
13 libvdwxc,
14 which,
15 ase,
16 numpy,
17 scipy,
18 pyyaml,
19 inetutils,
20}:
21
22assert lib.asserts.assertMsg (!blas.isILP64) "A 32 bit integer implementation of BLAS is required.";
23
24assert lib.asserts.assertMsg (
25 !lapack.isILP64
26) "A 32 bit integer implementation of LAPACK is required.";
27
28let
29 gpawConfig = writeTextFile {
30 name = "siteconfig.py";
31 text = ''
32 # Compiler
33 compiler = 'gcc'
34 mpicompiler = '${lib.getDev mpi}/bin/mpicc'
35 mpilinker = '${lib.getDev mpi}/bin/mpicc'
36
37 # BLAS
38 libraries += ['blas']
39 library_dirs += ['${blas}/lib']
40
41 # FFTW
42 fftw = True
43 if fftw:
44 libraries += ['fftw3']
45
46 scalapack = True
47 if scalapack:
48 libraries += ['scalapack']
49
50 # LibXC
51 libxc = True
52 if libxc:
53 xc = '${libxc}/'
54 include_dirs += [xc + 'include']
55 library_dirs += [xc + 'lib/']
56 extra_link_args += ['-Wl,-rpath={xc}/lib'.format(xc=xc)]
57 if 'xc' not in libraries:
58 libraries.append('xc')
59
60 # LibVDWXC
61 libvdwxc = True
62 if libvdwxc:
63 vdwxc = '${libvdwxc}/'
64 extra_link_args += ['-Wl,-rpath=%s/lib' % vdwxc]
65 library_dirs += ['%s/lib' % vdwxc]
66 include_dirs += ['%s/include' % vdwxc]
67 libraries += ['vdwxc']
68 '';
69 };
70
71 setupVersion = "0.9.20000";
72 pawDataSets = fetchurl {
73 url = "https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${setupVersion}.tar.gz";
74 sha256 = "07yldxnn38gky39fxyv3rfzag9p4lb0xfpzn15wy2h9aw4mnhwbc";
75 };
76in
77buildPythonPackage rec {
78 pname = "gpaw";
79 version = "24.1.0";
80 format = "setuptools";
81
82 src = fetchFromGitLab {
83 owner = "gpaw";
84 repo = pname;
85 rev = version;
86 hash = "sha256-8eX50F124R46dGN2rJS/dDvPeDmEm7XpVyTiOAjMKyI=";
87 };
88
89 # `inetutils` is required because importing `gpaw`, as part of
90 # pythonImportsCheck, tries to execute its binary, which in turn tries to
91 # execute `rsh` as a side-effect.
92 nativeBuildInputs = [
93 which
94 inetutils
95 ];
96
97 buildInputs = [
98 blas
99 scalapack
100 libxc
101 libvdwxc
102 fftw
103 ];
104
105 propagatedBuildInputs = [
106 ase
107 scipy
108 numpy
109 (lib.getBin mpi)
110 pyyaml
111 ];
112
113 patches = [ ./SetupPath.patch ];
114
115 postPatch = ''
116 substituteInPlace gpaw/__init__.py \
117 --subst-var-by gpawSetupPath "$out/share/gpaw/gpaw-setups-${setupVersion}"
118 '';
119
120 preConfigure = ''
121 unset CC
122 cp ${gpawConfig} siteconfig.py
123 '';
124
125 postInstall = ''
126 currDir=$(pwd)
127 mkdir -p $out/share/gpaw && cd $out/share/gpaw
128 cp ${pawDataSets} gpaw-setups.tar.gz
129 tar -xvf $out/share/gpaw/gpaw-setups.tar.gz
130 rm gpaw-setups.tar.gz
131 cd $currDir
132 '';
133
134 doCheck = false; # Requires MPI runtime to work in the sandbox
135 pythonImportsCheck = [ "gpaw" ];
136
137 passthru = {
138 inherit mpi;
139 };
140
141 meta = with lib; {
142 description = "Density functional theory and beyond within the projector-augmented wave method";
143 homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html";
144 license = licenses.gpl3Only;
145 platforms = platforms.unix;
146 maintainers = [ maintainers.sheepforce ];
147 };
148}