Changes for lammps integration

CMakeLists.txt

@@ -76,9 +76,9 @@ option(BUILD_SANDBOX "If on, builds the sandbox" OFF)
 
 set(INSTALL_PATH "" CACHE STRING "Path to install the libraries")
 
-SET(TYPE_ARCHITECTURE "native" CACHE STRING
-    "Choose the type of architecture to compile to in release mode."
-)
+#SET(TYPE_ARCHITECTURE "native" CACHE STRING
+#    "Choose the type of architecture to compile to in release mode."
+#)
 
 ########## COMPILATION FLAGS ##########
 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wall -Wextra -Weffc++ -Wno-non-virtual-dtor")
@@ -93,8 +93,8 @@ if ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU" OR
 
     # Add -march=${TYPE_ARCHITECTURE} (-march=native by default) to the release
     # build flags
-    set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}")
-    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}")
+    #set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}")
+    #set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -march=${TYPE_ARCHITECTURE}")
 
     set(CMAKE_C_FLAGS_RELWITHDEBINFO "${CMAKE_C_FLAGS_RELWITHDEBINFO} -march=${TYPE_ARCHITECTURE}")
     set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -march=${TYPE_ARCHITECTURE}")

bindings/rascal/models/kernels.py

@@ -105,11 +105,24 @@ def _get_init_params(self):
         init_params.update(**self._kwargs)
         return init_params
 
+    # I think not needed
     def _set_data(self, data):
         super()._set_data(data)
+        # allows to load deprecated models
+        if "cpp_kernel" in data.keys():
+            self._kernel = self._kernel.from_dict(data["cpp_kernel"])
+        else:
+            print(
+                "WARNING: a deprecated model was loaded. Key 'cpp_kernel' "
+                "was not found in model. Please dump and reload the model "
+                "to update it. The model parameters will not change, only "
+                "the format."
+            )
 
     def _get_data(self):
-        return super()._get_data()
+        data = super()._get_data()
+        data.update(cpp_kernel=self._kernel.to_dict())
+        return data
 
     def __call__(self, X, Y=None, grad=(False, False), compute_neg_stress=False):
         """

bindings/rascal/models/krr.py

@@ -189,6 +189,7 @@ def predict_stress(self, managers, KNM=None):
 
         if KNM is None:
             rep = self.kernel._representation
+            # TODO(alex) check if weights need shape (1,-1), but it should not really matter
             neg_stress = compute_sparse_kernel_neg_stress(
                 rep,
                 self.kernel._kernel,
@@ -209,8 +210,13 @@ def predict_stress(self, managers, KNM=None):
 
         return -neg_stress
 
-    def get_weights(self):
-        return self.weights
+    @property
+    def weights(self):
+        return self._weights
+
+    @weights.setter
+    def weights(self, weights):
+        self._weights = weights.reshape(-1)
 
     def _get_init_params(self):
         init_params = dict(

bindings/rascal/representations/spherical_covariants.py

@@ -378,6 +378,20 @@ def _get_init_params(self):
 
     def _set_data(self, data):
         super()._set_data(data)
+        # allows to load deprecated models
+        if "cpp_representation" in data.keys():
+            self._representation = self._representation.from_dict(
+                data["cpp_representation"]
+            )
+        else:
+            print(
+                "WARNING: a deprecated model was loaded. Key "
+                "'cpp_representation' was not found in model. Please dump and "
+                "reload the model to update it. The model parameters will not "
+                "change, only the format."
+            )
 
     def _get_data(self):
-        return super()._get_data()
+        data = super()._get_data()
+        data.update(cpp_representation=self._representation.to_dict())
+        return data

bindings/rascal/representations/spherical_expansion.py

@@ -329,6 +329,20 @@ def _get_init_params(self):
 
     def _set_data(self, data):
         super()._set_data(data)
+        # allows to load deprecated models
+        if "cpp_representation" in data.keys():
+            self._representation = self._representation.from_dict(
+                data["cpp_representation"]
+            )
+        else:
+            print(
+                "WARNING: a deprecated model was loaded. Key "
+                "'cpp_representation' was not found in model. Please dump and "
+                "reload the model to update it. The model parameters will not "
+                "change, only the format."
+            )
 
     def _get_data(self):
-        return super()._get_data()
+        data = super()._get_data()
+        data.update(cpp_representation=self._representation.to_dict())
+        return data

bindings/rascal/representations/spherical_invariants.py

@@ -475,8 +475,23 @@ def _get_init_params(self):
             ]
         return init_params
 
+    # a cpp readable dict/json is dumped into "data" of the representation dict/json
     def _set_data(self, data):
         super()._set_data(data)
+        # allows to load deprecated models
+        if "cpp_representation" in data.keys():
+            self._representation = self._representation.from_dict(
+                data["cpp_representation"]
+            )
+        else:
+            print(
+                "WARNING: a deprecated model was loaded. Key "
+                "'cpp_representation' was not found in model. Please dump and "
+                "reload the model to update it. The model parameters will not "
+                "change, only the format."
+            )
 
     def _get_data(self):
-        return super()._get_data()
+        data = super()._get_data()
+        data.update(cpp_representation=self._representation.to_dict())
+        return data

cmake/wigxjpf.cmake

@@ -3,7 +3,7 @@
 set(SOURCE_DIR "${_wigxjpf_external_dir}/${package}")
 
 download_external_project(wigxjpf
-    URL "http://fy.chalmers.se/subatom/wigxjpf/wigxjpf-${_wigxjpf_version}.tar.gz"
+    URL "https://github.com/lab-cosmo/wigxjpf/archive/refs/tags/${_wigxjpf_version}.tar.gz"
     BACKEND NONE
     THIRD_PARTY_SRC_DIR ${_wigxjpf_external_dir}
     BUILD_COMMAND "make -C ${SOURCE_DIR}"