Require pybind 2.6 from environment for gmxapi Python package extension module.

[alexxy/gromacs.git] / admin / containers / scripted_gmx_docker_builds.py

diff --git a/admin/containers/scripted_gmx_docker_builds.py b/admin/containers/scripted_gmx_docker_builds.py
index f0d2f3cc2b89965ee1a771bf49b025b32d0abe5a..4492c4593665ff002c0016b29f737fa36f75f17f 100755 (executable)
--- a/admin/containers/scripted_gmx_docker_builds.py
+++ b/admin/containers/scripted_gmx_docker_builds.py
@@ -53,6 +53,7 @@ Authors:
     * Eric Irrgang <ericirrgang@gmail.com>
     * Joe Jordan <e.jjordan12@gmail.com>
     * Mark Abraham <mark.j.abraham@gmail.com>
+    * Gaurav Garg <gaugarg@nvidia.com>
 
 Usage::
 
@@ -351,6 +352,19 @@ def get_clfft(args):
     else:
         return None
 
+def get_heffte(args):
+    if (args.heffte is not None):
+        return hpccm.building_blocks.generic_cmake(
+            cmake_opts=['-D CMAKE_BUILD_TYPE=Release',
+                                    '-D CUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda',
+                                    '-D Heffte_ENABLE_CUDA=ON',
+                                    '-D Heffte_ENABLE_FFTW=OFF',
+                                    '-D BUILD_SHARED_LIBS=ON'],
+            repository='https://bitbucket.org/icl/heffte.git',
+            prefix='/usr/local', recursive=True, commit=args.heffte, directory='heffte')
+    else:
+        return None
+
 def get_hipsycl(args):
     if args.hipsycl is None:
         return None
@@ -506,7 +520,6 @@ def prepare_venv(version: StrictVersion) -> typing.Sequence[str]:
             'Pygments>=2.2.0' \
             'pytest>=3.9' \
             'setuptools>=42' \
-            'scikit-build>=0.10' \
             'Sphinx>=1.6.3' \
             'sphinxcontrib-plantuml>=0.14'""")
 
@@ -711,6 +724,8 @@ def build_stages(args) -> typing.Iterable[hpccm.Stage]:
 
     building_blocks['clfft'] = get_clfft(args)
 
+    building_blocks['heffte'] = get_heffte(args)
+
     building_blocks['hipSYCL'] = get_hipsycl(args)
 
     building_blocks['intel-compute-runtime'] = get_intel_compute_runtime(args)