bug_fix | to support multi-element cases (#608)

currently, only count the #atoms of the first element when evaluating E-per-atom;

Author: Vibsteamer

dpgen/auto_test/EOS.py

@@ -169,8 +169,8 @@ def _compute_lower(self,
                 # vol = self.vol_start + ii * self.vol_step
                 vol = loadfn(os.path.join(all_tasks[ii], 'eos.json'))['volume']
                 task_result = loadfn(all_res[ii])
-                res_data[vol] = task_result['energies'][-1] / task_result['atom_numbs'][0]
-                ptr_data += '%7.3f  %8.4f \n' % (vol, task_result['energies'][-1] / task_result['atom_numbs'][0])
+                res_data[vol] = task_result['energies'][-1] / task_result['atom_numbs'].sum()
+                ptr_data += '%7.3f  %8.4f \n' % (vol, task_result['energies'][-1] / task_result['atom_numbs'].sum())
                 # res_data[vol] = all_res[ii]['energy'] / len(all_res[ii]['force'])
                 # ptr_data += '%7.3f  %8.4f \n' % (vol, all_res[ii]['energy'] / len(all_res[ii]['force']))