diff --git a/pyproject.toml b/pyproject.toml index ed401d9..ac87676 100644 --- a/pyproject.toml +++ b/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", ] diff --git a/soapnormalizer/normalizer.py b/soapnormalizer/normalizer.py index 1dce101..92dcce5 100644 --- a/soapnormalizer/normalizer.py +++ b/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 +63,10 @@ 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']) + 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)