update setup.py for wheels

docs/examples/distanceprinter.py

@@ -47,9 +47,9 @@ def _addPairContribution(self, bnds, sumscale):
 
 
 def get_pyobjcryst_sphalerite():
-    from pyobjcryst import loadCrystal
+    from pyobjcryst.crystal import create_crystal_from_cif
 
-    crst = loadCrystal("datafiles/sphalerite.cif")
+    crst = create_crystal_from_cif("datafiles/sphalerite.cif")
     return crst
 
 

docs/examples/parallelPDF.py

@@ -38,9 +38,9 @@
 if opts.pyobjcryst:
     # use pyobjcryst if requested by the user
     from numpy import pi
-    from pyobjcryst import loadCrystal
+    from pyobjcryst.crystal import create_crystal_from_cif
 
-    menthol = loadCrystal(mentholcif)
+    menthol = create_crystal_from_cif(mentholcif)
     for sc in menthol.GetScatteringComponentList():
         sp = sc.mpScattPow
         sp.Biso = sp.Biso or 8 * pi**2 * Uisodefault

requirements/pip.txt

@@ -0,0 +1,2 @@
+setuptools
+numpy

setup.py

@@ -17,14 +17,26 @@
 
 
 def get_boost_libraries():
-    base_lib = "boost_python"
-    major, minor = str(sys.version_info[0]), str(sys.version_info[1])
-    tags = [f"{major}{minor}", major, ""]
-    mttags = ["", "-mt"]
-    candidates = [base_lib + tag for tag in tags for mt in mttags] + [base_lib]
-    for lib in candidates:
-        if find_library(lib):
-            return [lib]
+    major, minor = sys.version_info[:2]
+    candidates = [
+        f"boost_python{major}{minor}",
+        f"boost_python{major}",
+        "boost_python",
+    ]
+
+    conda_prefix = os.environ.get("CONDA_PREFIX")
+    if conda_prefix:
+        libdir = os.path.join(conda_prefix, "lib")
+        for name in candidates:
+            so = f"lib{name}.so"
+            if os.path.isfile(os.path.join(libdir, so)):
+                return [name]
+
+    # fallback to ldconfig
+    for name in candidates:
+        found = find_library(name)
+        if found:
+            return [name]
     raise RuntimeError("Cannot find a suitable Boost.Python library.")
 
 
@@ -111,11 +123,11 @@ def create_extensions():
 
 
 # Extensions not included in pyproject.toml
-setup_args = dict(
-    ext_modules=[],
-)
+def ext_modules():
+    if set(sys.argv) & {"build_ext", "bdist_wheel", "install"}:
+        return create_extensions()
+    return []
 
 
 if __name__ == "__main__":
-    setup_args["ext_modules"] = create_extensions()
-    setup(**setup_args)
+    setup(ext_modules=ext_modules())

src/diffpy/srreal/version.py

@@ -18,8 +18,14 @@
 #  __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"]
 
 # obtain version information
-from importlib.metadata import version
+from importlib.metadata import PackageNotFoundError, version
+
+FALLBACK_VERSION = "1.3.0"
+
+try:
+    __version__ = version("diffpy.srreal")
+except PackageNotFoundError:
+    __version__ = FALLBACK_VERSION
 
-__version__ = version("diffpy.srreal")
 
 # End of file

tests/test_bondcalculator.py

@@ -255,7 +255,7 @@ def test_setTypeMask(self):
 class TestBondCalculatorObjCryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)
-    def _check_periodictable(self, has_pyobjcryst, _msg_nopyobjcryst):
+    def _check_pyobjcryst(self, has_pyobjcryst, _msg_nopyobjcryst):
         if not has_pyobjcryst:
             pytest.skip(_msg_nopyobjcryst)
 

tests/test_overlapcalculator.py

@@ -344,7 +344,7 @@ def test_neighborhoods(self):
 class TestOverlapCalculatorObjCryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)
-    def _check_periodictable(self, has_pyobjcryst, _msg_nopyobjcryst):
+    def _check_pyobjcryst(self, has_pyobjcryst, _msg_nopyobjcryst):
         if not has_pyobjcryst:
             pytest.skip(_msg_nopyobjcryst)
 

tests/test_pdfcalcobjcryst.py

@@ -62,7 +62,7 @@ def _makePDFCalculator(crst, cfgdict):
 class TestPDFCalcObjcryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)
-    def _check_periodictable(self, has_pyobjcryst, _msg_nopyobjcryst):
+    def _check_pyobjcryst(self, has_pyobjcryst, _msg_nopyobjcryst):
         if not has_pyobjcryst:
             pytest.skip(_msg_nopyobjcryst)
 

tests/test_sfaverage.py

@@ -79,7 +79,7 @@ def test_fromComposition(self):
 class TestSFAverageObjCryst(unittest.TestCase):
 
     @pytest.fixture(autouse=True)
-    def _check_periodictable(self, has_pyobjcryst, _msg_nopyobjcryst):
+    def _check_pyobjcryst(self, has_pyobjcryst, _msg_nopyobjcryst):
         if not has_pyobjcryst:
             pytest.skip(_msg_nopyobjcryst)
 

tests/test_structureadapter.py

@@ -286,7 +286,7 @@ def test_nosymmetry_pickling(self):
 class TestPyObjCrystAdapter(unittest.TestCase):
 
     @pytest.fixture(autouse=True)
-    def _check_periodictable(self, has_pyobjcryst, _msg_nopyobjcryst):
+    def _check_pyobjcryst(self, has_pyobjcryst, _msg_nopyobjcryst):
         if not has_pyobjcryst:
             pytest.skip(_msg_nopyobjcryst)
 

tests/testutils.py

@@ -28,10 +28,10 @@ def datafile(filename):
 
 
 def loadObjCrystCrystal(filename):
-    from pyobjcryst import loadCrystal
+    from pyobjcryst.crystal import create_crystal_from_cif
 
     fullpath = datafile(filename)
-    crst = loadCrystal(fullpath)
+    crst = create_crystal_from_cif(fullpath)
     return crst