Merge pull request #4 from nomad-coe/remove-quippy

Remove quippy

pyproject.toml

@@ -10,7 +10,6 @@ readme = "README.md"
 authors = [{ name = "The NOMAD Authors" }]
 license = { text = "Apache-2.0" }
 dependencies = [
-    "quippy-ase==0.9.14",
     "nomad-lab>=1.2.0",
 ]
 

soapnormalizer/normalizer.py

@@ -37,10 +37,6 @@ def normalize_system(self, archive: EntryArchive, system, is_representative):
         if system.atoms is None:
             return False
 
-        if not descriptors:
-            self.logger.warning('SOAP normalizer runs, but quippy is not installed.')
-            return False
-
         # TODO compute descriptors for primitive system, need to discuss how to store this stuff.
         # repr_symmetry = system.symmetry[0]
         # print(repr_symmetry)
@@ -67,6 +63,11 @@ def normalize_system(self, archive: EntryArchive, system, is_representative):
         soap.r_cut = np.float64(params['soap cutoff'])
         soap.atom_sigma = np.float64(params['atom_sigma'])
 
+        system.descriptors.soap = soap
+        if not descriptors:
+            # self.logger.warning('SOAP normalizer runs, but quippy is not installed.')
+            return False
+
         # # regular soap
         # quippy_str = params_to_quippy_str(params)
         # desc = descriptors.Descriptor(quippy_str)