diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index b4e6f70..2e32fc3 100644 --- a/src/msspec/calculator.py +++ b/src/msspec/calculator.py @@ -363,7 +363,30 @@ class _MSCALCULATOR(Calculator): for key, value in requirements.items(): setattr(self.spec_malloc_parameters, key, value) - do_spec(*requirements.values()) + # cannot use this, unfortunately + #do_spec(*requirements.values()) + do_spec( + requirements['NATP_M'], + requirements['NATCLU_M'], + requirements['NAT_EQ_M'], + requirements['N_CL_L_M'], + requirements['NE_M'], + requirements['NL_M'], + requirements['LI_M'], + requirements['NEMET_M'], + requirements['NO_ST_M'], + requirements['NDIF_M'], + requirements['NSO_M'], + requirements['NTEMP_M'], + requirements['NODES_EX_M'], + requirements['NSPIN_M'], + requirements['NTH_M'], + requirements['NPH_M'], + requirements['NDIM_M'], + requirements['N_TILT_M'], + requirements['N_ORD_M'], + requirements['NPATH_M'], + requirements['NGR_M']) t1 = time.time() self.resources['spec_time'] = t1 - t0