Merge pull request #56 from Tieqiong/setup

fix: find objcryst

Author: sbillinge

.github/workflows/tests-on-pr.yml

@@ -14,7 +14,13 @@ jobs:
       run:
         shell: bash -l {0}
 
-    runs-on: macos-14
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-13, macos-14]
+        python-version: [3.11, 3.12, 3.13]
+
     steps:
       - name: Check out diffpy.srreal
         uses: actions/checkout@v4
@@ -26,7 +32,7 @@ jobs:
           auto-update-conda: true
           environment-file: environment.yml
           auto-activate-base: false
-          python-version: 3.12
+          python-version: ${{ matrix.python-version }}
 
       - name: Conda config
         run: >-
@@ -35,8 +41,8 @@ jobs:
 
       - name: Install diffpy.srreal and requirements
         run: |
+          conda install --file requirements/conda.txt
           conda install --file requirements/test.txt
-          conda install boost numpy libdiffpy setuptools diffpy.structure periodictable gsl
           python -m pip install . --no-deps
 
       - name: Validate diffpy.pdfgui

requirements/conda.txt

@@ -1,9 +1,6 @@
-boost
-numpy
-libdiffpy
-setuptools
+libdiffpy=1.4.1rc1
+libboost-devel
+libobjcryst
+pyobjcryst
 diffpy.structure
-gsl
-# periodictable
-# pyobjcryst (up to py3.11 for mac)
-# dlfcn-win32 (for windows)
+periodictable

setup.py

@@ -48,20 +48,51 @@ def get_boost_config():
     return {"include_dirs": [str(inc)], "library_dirs": [str(lib)]}
 
 
+def get_objcryst_libraries():
+    conda_prefix = os.environ.get("CONDA_PREFIX")
+    if not conda_prefix:
+        raise EnvironmentError(
+            "CONDA_PREFIX is not set. Please install ObjCryst using conda and activate the environment."
+        )
+    if os.name == "nt":
+        libdir = Path(conda_prefix) / "Library" / "lib"
+    else:
+        libdir = Path(conda_prefix) / "lib"
+
+    libs = []
+    for fn in os.listdir(libdir):
+        stem = Path(fn).stem
+        if "objcryst" not in stem.lower():
+            continue
+        # strip a leading "lib" so that setuptools does -lObjCryst, not -llibObjCryst
+        if os.name != "nt" and stem.startswith("lib"):
+            stem = stem[3:]
+        libs.append(stem)
+
+    if not libs:
+        raise RuntimeError(f"No ObjCryst libraries found in {libdir}")
+    return libs
+
+
 if os.name == "nt":
     compile_args = ["/std:c++14"]
     macros = [("_USE_MATH_DEFINES", None)]
+    extra_link_args = ["/FORCE:MULTIPLE"]
 else:
     compile_args = ["-std=c++11"]
     macros = []
+    extra_link_args = []
 
 boost_cfg = get_boost_config()
+objcryst_libs = get_objcryst_libraries()
+
 ext_kws = {
-    "libraries": ["diffpy"] + get_boost_libraries(),
+    "libraries": ["diffpy"] + get_boost_libraries() + objcryst_libs,
     "extra_compile_args": compile_args,
-    "extra_link_args": [],
+    "extra_link_args": extra_link_args,
     "include_dirs": [numpy.get_include()] + boost_cfg["include_dirs"],
     "library_dirs": boost_cfg["library_dirs"],
+    # "runtime_library_dirs": boost_cfg["library_dirs"],
     "define_macros": macros,
 }