a few modifications to make it easier to make pypi packages

mir-group · Nov 4, 2024 · b8bcf97 · b8bcf97
1 parent b1664c1
commit b8bcf97
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Showing 4 changed files with 10 additions and 4 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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",
 ]