diff --git a/MANIFEST.in b/MANIFEST.in index 5783734..c60250d 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -6,6 +6,8 @@ include ciderpress/data/*.npy prune pyscf/lib/build include ciderpress/lib/*.so include ciderpress/lib/*.so* +recursive-include ciderpress/lib/deps *.so +recursive-include ciderpress/lib/deps *.so.* # macos dynamic libraries include ciderpress/lib/*.dylib diff --git a/ciderpress/gpaw/nldf_interface.py b/ciderpress/gpaw/nldf_interface.py index 46f2c25..fd7150a 100644 --- a/ciderpress/gpaw/nldf_interface.py +++ b/ciderpress/gpaw/nldf_interface.py @@ -21,7 +21,11 @@ import ctypes import numpy as np -from gpaw import cgpaw + +try: + from gpaw import cgpaw +except ImportError: + import _gpaw as cgpaw from gpaw.grid_descriptor import GridDescriptor from gpaw.xc.libvdwxc import FFTDistribution, nulltimer diff --git a/ciderpress/lib/CMakeLists.txt b/ciderpress/lib/CMakeLists.txt index 760beb4..55e350b 100644 --- a/ciderpress/lib/CMakeLists.txt +++ b/ciderpress/lib/CMakeLists.txt @@ -101,7 +101,7 @@ link_directories(${CMAKE_INSTALL_PREFIX}/lib ${CMAKE_INSTALL_PREFIX}/lib64) # See also https://gitlab.kitware.com/cmake/community/wikis/doc/cmake/RPATH-handling set(CMAKE_SKIP_BUILD_RPATH True) set(CMAKE_BUILD_WITH_INSTALL_RPATH True) -set(CMAKE_INSTALL_RPATH "${PROJECT_SOURCE_DIR}:${PROJECT_SOURCE_DIR}/deps/lib:\$ORIGIN/deps/lib64") +set(CMAKE_INSTALL_RPATH "\$ORIGIN:\$ORIGIN/deps/lib:\$ORIGIN/deps/lib64") message(RPATH=${CMAKE_INSTALL_RPATH}) include(ExternalProject) diff --git a/pyproject.toml b/pyproject.toml index fcce42f..d13bde6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,12 +27,12 @@ dependencies = [ "h5py>=3.6.0", "interpolation>=2.2.7", "numba>=0.60", - "numpy>=2.0", + "numpy>=1.20", "pyscf>=2.6", "pytest", "pyyaml", "scikit-learn>=1.0.1", - "scipy>=1.14", + "scipy>=1.12", "sympy", ]