5a21c781f3
* py-gpaw: Fixing missing numpy include path, adding newer version of py-gpaw and fixing a bug with libxc.c in older py-gpaw * py-gpaw: Fix Python and ASE version dependencies - GPAW 19.8.1 requires Python 3.x, add dependency on python@3.5: - GPAW releases are associated with a corresponding ASE release, add matching ASE version dependencies. * py-gpaw: Enable the scalapack variant by default GPAW installation instructions say scalapack is optional but "highly recommended". Thus enable it by default.
13 lines
606 B
Diff
13 lines
606 B
Diff
diff -Naur gpaw-1.3.0.orig/c/xc/libxc.c gpaw-1.3.0/c/xc/libxc.c
|
|
--- gpaw-1.3.0.orig/c/xc/libxc.c 2019-09-06 14:59:35.151442058 +0300
|
|
+++ gpaw-1.3.0/c/xc/libxc.c 2019-09-06 15:00:46.211440365 +0300
|
|
@@ -801,7 +801,7 @@
|
|
if (!PyArg_ParseTuple(args, "dOOOOOO",
|
|
&c, &n_g, &sigma_g, &lapl_g, &tau_g, &v_g, &vx_g))
|
|
return NULL;
|
|
- xc_mgga_x_tb09_set_params(self->functional[0], c);
|
|
+ xc_func_set_ext_params(self->functional[0], &c);
|
|
xc_mgga_vxc(self->functional[0], PyArray_DIM(n_g, 0),
|
|
PyArray_DATA(n_g),
|
|
PyArray_DATA(sigma_g),
|