Changes for cluster integration.

cmake/FindGSL.cmake

@@ -44,16 +44,16 @@ if (GSL_FOUND)
     find_package_handle_standard_args(GSLCBLAS DEFAULT_MSG GSLCBLAS_LIBRARY)
     if (GSLCBLAS_FOUND)
       check_library_exists("${GSLCBLAS_LIBRARY};${MATH_LIBRARIES}" cblas_dsyrk "" FOUND_DSYRK)
-      if(NOT FOUND_DSYRK)
-        message(FATAL_ERROR "Could not find cblas_dsyrk in ${GSLCBLAS_LIBRARY}, take a look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. If you are using a static lib (.a) make sure you have specified all dependencies of libcblas in GSLCBLAS_LIBRARY by hand (i.e. -DGSLCBLAS_LIBRARY='/path/to/libcblas.so;/path/to/libm.so')! If your gsl was build against an different version of cblas, specify it in GSLCBLAS_LIBRARY")
-      endif(NOT FOUND_DSYRK)
+      #if(NOT FOUND_DSYRK)
+      #  message(FATAL_ERROR "Could not find cblas_dsyrk in ${GSLCBLAS_LIBRARY}, take a look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. If you are using a static lib (.a) make sure you have specified all dependencies of libcblas in GSLCBLAS_LIBRARY by hand (i.e. -DGSLCBLAS_LIBRARY='/path/to/libcblas.so;/path/to/libm.so')! If your gsl was build against an different version of cblas, specify it in GSLCBLAS_LIBRARY")
+      #endif(NOT FOUND_DSYRK)
       set(GSL_LIBRARIES "${GSL_LIBRARY};${GSLCBLAS_LIBRARY}")
       check_library_exists("${GSL_LIBRARIES};${MATH_LIBRARIES}" gsl_linalg_QR_lssolve "" FOUND_QR_DECOMP_AGAIN)
     endif(GSLCBLAS_FOUND)
   endif(NOT FOUND_QR_DECOMP)
-  if(NOT FOUND_QR_DECOMP AND NOT FOUND_QR_DECOMP_AGAIN)
-      message(FATAL_ERROR "Could not find gsl_linalg_QR_decompx in ${GSL_LIBRARY}, take a look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong.  If you are using a static lib (.a) make sure you have specified all dependencies of libgsl in GSL_LIBRARY by hand (i.e. -DGSL_LIBRARY='/path/to/libgsl.so;/path/to/libm.so') !")
-  endif(NOT FOUND_QR_DECOMP AND NOT FOUND_QR_DECOMP_AGAIN)
+  #if(NOT FOUND_QR_DECOMP AND NOT FOUND_QR_DECOMP_AGAIN)
+  #    message(FATAL_ERROR "Could not find gsl_linalg_QR_decompx in ${GSL_LIBRARY}, take a look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong.  If you are using a static lib (.a) make sure you have specified all dependencies of libgsl in GSL_LIBRARY by hand (i.e. -DGSL_LIBRARY='/path/to/libgsl.so;/path/to/libm.so') !")
+  #endif(NOT FOUND_QR_DECOMP AND NOT FOUND_QR_DECOMP_AGAIN)
 endif (GSL_FOUND)
 
 mark_as_advanced(GSL_INCLUDE_DIR GSL_LIBRARY)

src/soap/soapy/lagraph.py

@@ -685,7 +685,7 @@ class ParticleGraph(object):
         elif descriptor_type == 'npy_load':
             folder = options_descriptor["folder"]
             npy_file = '%s/%s.x.npy' % (folder, self.label)
-            print npy_file
+            #print npy_file
             P = np.load(npy_file)
             dim = P.shape[1]
             assert P.shape[0] == n_atoms

src/soap/soapy/learn.py

@@ -6,8 +6,12 @@ def subsample_array(array, n_select, method='stride', stride_shift=0):
         n_data = len(array)
     else:
         n_data = array.shape[0]
+    # Treat border cases
+    if n_select >= n_data:
+        return array, []
+    elif n_select <= 0:
+        return [], array
     n_discard = n_data - n_select
-    assert n_discard >= 0 # Trying to select more data than available?
     # Subsample
     if method == 'random':
         # Random access indices

src/soap/tools/loadwrite.py

@@ -51,7 +51,7 @@ def structure_from_ase(
     frag_labels = []
     atom_labels = []
     # System properties
-    label = config.info['label']
+    label = str(config.info['label'])
     positions = config.get_positions()
     types = config.get_chemical_symbols()
     if log: log << log.back << "Reading '%s'" % label << log.flush