Merge branch 'add-check-evaluator'.

- add support for the "CHECK" evaluator.
- use the OPTIMIZED evaluator when supported.

Author: pavoljuhas

SConstruct

@@ -110,6 +110,7 @@ if env['PLATFORM'] == 'darwin':
     env.Replace(SHLINKFLAGS=darwin_shlinkflags)
     env.AppendUnique(SHLINKFLAGS=['-bundle'])
     env.AppendUnique(SHLINKFLAGS=['-undefined', 'dynamic_lookup'])
+    env.AppendUnique(SHLINKFLAGS=['-headerpad_max_install_names'])
     fast_linkflags[:] = []
 
 # Compiler specific options

conda-recipe/meta.yaml

@@ -20,7 +20,7 @@ requirements:
     - python
     - setuptools
     - numpy 1.9.2
-    - libdiffpy >=1.3.2,1.3.*
+    - libdiffpy >=1.3.3,1.3.*
     - pycifrw
     - diffpy.structure
     - scons
@@ -29,7 +29,7 @@ requirements:
     - python
     - setuptools
     - numpy >=1.9.2
-    - libdiffpy >=1.3.2,1.3.*
+    - libdiffpy >=1.3.3,1.3.*
     - pycifrw
     - diffpy.structure
     - pyobjcryst 2.0*

diffpy/srreal/parallel.py

@@ -167,6 +167,8 @@ def _parallelData(kwd):
     '''Helper for calculating and fetching raw results from a worker node.
     '''
     pqobj = kwd['pqobj']
+    if pqobj.evaluatortype == 'OPTIMIZED':
+        pqobj = copy.copy(pqobj)
     pqobj._setupParallelRun(kwd['cpuindex'], kwd['ncpu'])
     pqobj.eval()
     return pqobj._getParallelData()

diffpy/srreal/tests/testpairquantity.py

@@ -26,9 +26,13 @@ def test_evaluatortype(self):
         self.assertRaises(ValueError, setattr, pq, 'evaluatortype', 'invalid')
         self.assertRaises(ValueError, setattr, pq, 'evaluatortype', 'basic')
         self.assertRaises(ValueError, setattr, pq, 'evaluatortype', 'BASic')
-        # check OPTIMIZED setup with PDFCalculator where it is supported
+        # check all supported evaluators in PDFCalculator
         pdfc = PDFCalculator()
+        self.assertEqual('OPTIMIZED', pdfc.evaluatortype)
+        pdfc.evaluatortype = 'BASIC'
         self.assertEqual('BASIC', pdfc.evaluatortype)
+        pdfc.evaluatortype = 'CHECK'
+        self.assertEqual('CHECK', pdfc.evaluatortype)
         pdfc.evaluatortype = 'OPTIMIZED'
         self.assertEqual('OPTIMIZED', pdfc.evaluatortype)
         return

srrealmodule/SConscript

@@ -19,11 +19,18 @@ module = env.SharedLibrary('srreal_ext', GlobSources('*.cpp'),
         SHLIBPREFIX='', SHLIBSUFFIX='.so')
 Alias('module', module)
 
-# install in a development mode
-gitdir = env['ENV'].get('GIT_DIR', '#/.git')
-gheads = Glob(gitdir + '/HEAD') + Glob(gitdir + '/refs/heads/*')
-egginfo = env.Command(NoCache('#/diffpy.srreal.egg-info/PKG-INFO'), gheads,
-        '$python setup.py egg_info')
+# update egg info when package version changes.
+basedir = Dir('#').abspath
+version = pyoutput(
+    'import sys\n'
+    'sys.path.insert(0, %r)\n'
+    'from setup import versiondata\n'
+    'print(versiondata.get("DEFAULT", "version"))\n' % basedir)
+egginfo = env.Command(NoCache('#/diffpy.srreal.egg-info/PKG-INFO'),
+                      env.Value(version),
+                      '$python setup.py egg_info')
+
+# install extension module in a development mode.
 develop = Alias('develop', [egginfo, Install('#/diffpy/srreal', module)])
 
 test = env.Alias('test', develop,

srrealmodule/srreal_converters.hpp

@@ -34,8 +34,8 @@
 #include <diffpy/srreal/QuantityType.hpp>
 #include <diffpy/version.hpp>
 
-#if DIFFPY_VERSION < 1003002000
-#error "diffpy.srreal requires libdiffpy 1.3.2 or later."
+#if DIFFPY_VERSION < 1003003000
+#error "diffpy.srreal requires libdiffpy 1.3.3 or later."
 #endif
 
 /// Conversion function that supports implicit conversions in

srrealmodule/wrap_PairQuantity.cpp

@@ -359,10 +359,8 @@ std::string stringevaluatortype(PQEvaluatorType tp)
             return evtp_BASIC;
         case OPTIMIZED:
             return evtp_OPTIMIZED;
-#if DIFFPY_VERSION >= 1003002023
         case CHECK:
             return evtp_CHECK;
-#endif
     }
     const char* emsg = "Unknown internal value of PQEvaluatorType.";
     PyErr_SetString(PyExc_NotImplementedError, emsg);
@@ -381,15 +379,10 @@ void setevaluatortype(PairQuantity& pq, const std::string& tp)
 {
     if (tp == evtp_BASIC)  return pq.setEvaluatorType(BASIC);
     if (tp == evtp_OPTIMIZED)  return pq.setEvaluatorType(OPTIMIZED);
-#if DIFFPY_VERSION >= 1003002023
     if (tp == evtp_CHECK)  return pq.setEvaluatorType(CHECK);
     python::object emsg = ("evaluatortype must be one of %r." %
             python::make_tuple(python::make_tuple(
                     evtp_BASIC, evtp_OPTIMIZED, evtp_CHECK)));
-#else
-    python::object emsg = ("evaluatortype must be either %r or %r." %
-            python::make_tuple(evtp_BASIC, evtp_OPTIMIZED));
-#endif
     PyErr_SetObject(PyExc_ValueError, emsg.ptr());
     throw_error_already_set();
 }