pyrox.dev
1{ buildPythonPackage
2, lib
3, fetchFromGitLab
4, writeTextFile
5, fetchurl
6, blas
7, lapack
8, mpi
9, scalapack
10, libxc
11, libvdwxc
12, which
13, ase
14, numpy
15, scipy
16, pyyaml
17, inetutils
18}:
19
20assert lib.asserts.assertMsg (!blas.isILP64)
21 "A 32 bit integer implementation of BLAS is required.";
22
23assert lib.asserts.assertMsg (!lapack.isILP64)
24 "A 32 bit integer implementation of LAPACK is required.";
25
26let
27 gpawConfig = writeTextFile {
28 name = "siteconfig.py";
29 text = ''
30 # Compiler
31 compiler = 'gcc'
32 mpicompiler = '${mpi}/bin/mpicc'
33 mpilinker = '${mpi}/bin/mpicc'
34
35 # BLAS
36 libraries += ['blas']
37 library_dirs += ['${blas}/lib']
38
39 # FFTW
40 fftw = True
41 if fftw:
42 libraries += ['fftw3']
43
44 scalapack = True
45 if scalapack:
46 libraries += ['scalapack']
47
48 # LibXC
49 libxc = True
50 if libxc:
51 xc = '${libxc}/'
52 include_dirs += [xc + 'include']
53 library_dirs += [xc + 'lib/']
54 extra_link_args += ['-Wl,-rpath={xc}/lib'.format(xc=xc)]
55 if 'xc' not in libraries:
56 libraries.append('xc')
57
58 # LibVDWXC
59 libvdwxc = True
60 if libvdwxc:
61 vdwxc = '${libvdwxc}/'
62 extra_link_args += ['-Wl,-rpath=%s/lib' % vdwxc]
63 library_dirs += ['%s/lib' % vdwxc]
64 include_dirs += ['%s/include' % vdwxc]
65 libraries += ['vdwxc']
66 '';
67 };
68
69 setupVersion = "0.9.20000";
70 pawDataSets = fetchurl {
71 url = "https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${setupVersion}.tar.gz";
72 sha256 = "07yldxnn38gky39fxyv3rfzag9p4lb0xfpzn15wy2h9aw4mnhwbc";
73 };
74
75in buildPythonPackage rec {
76 pname = "gpaw";
77 version = "23.9.1";
78
79 src = fetchFromGitLab {
80 owner = "gpaw";
81 repo = pname;
82 rev = version;
83 hash = "sha256-9nnK4ksTFATO6HexnxfMiih/yoY/noyJZXZOaDG/2kc=";
84 };
85
86 # `inetutils` is required because importing `gpaw`, as part of
87 # pythonImportsCheck, tries to execute its binary, which in turn tries to
88 # execute `rsh` as a side-effect.
89 nativeBuildInputs = [ which inetutils ];
90
91 buildInputs = [ blas scalapack libxc libvdwxc ];
92
93 propagatedBuildInputs = [ ase scipy numpy mpi pyyaml ];
94
95 patches = [ ./SetupPath.patch ];
96
97 postPatch = ''
98 substituteInPlace gpaw/__init__.py \
99 --subst-var-by gpawSetupPath "$out/share/gpaw/gpaw-setups-${setupVersion}"
100 '';
101
102 preConfigure = ''
103 unset CC
104 cp ${gpawConfig} siteconfig.py
105 '';
106
107 postInstall = ''
108 currDir=$(pwd)
109 mkdir -p $out/share/gpaw && cd $out/share/gpaw
110 cp ${pawDataSets} gpaw-setups.tar.gz
111 tar -xvf $out/share/gpaw/gpaw-setups.tar.gz
112 rm gpaw-setups.tar.gz
113 cd $currDir
114 '';
115
116 doCheck = false; # Requires MPI runtime to work in the sandbox
117 pythonImportsCheck = [ "gpaw" ];
118
119 passthru = { inherit mpi; };
120
121 meta = with lib; {
122 description = "Density functional theory and beyond within the projector-augmented wave method";
123 homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html";
124 license = licenses.gpl3Only;
125 platforms = platforms.unix;
126 maintainers = [ maintainers.sheepforce ];
127 };
128}