Fix QE pwscf AssertionError (#685)

* fix typo in github actions release to conda

* Get from_poscar_path only when from_poscar is true (#537)

Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3

Co-authored-by: Zhengju Sha <jenny@bytedance.com>

* Fix QE pwscf AssertionError

details in #683

Co-authored-by: Han Wang <amcadmus@gmail.com>
Co-authored-by: felix5572 <felix5572@github.com>
Co-authored-by: shazj99 <shazj99@gmail.com>
Co-authored-by: Zhengju Sha <jenny@bytedance.com>
Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>

Author: 6 people

dpgen/generator/run.py

@@ -2097,8 +2097,12 @@ def make_fp_pwscf(iter_index,
     for ii in fp_tasks:
         os.chdir(ii)
         sys_data = dpdata.System('POSCAR').data
-        sys_data['atom_masses'] = jdata['mass_map']
-        ret = make_pwscf_input(sys_data, fp_pp_files, fp_params, user_input = user_input)
+        sys_data['atom_masses'] = []
+        pps = []
+        for iii in sys_data['atom_names']:
+            sys_data['atom_masses'].append(jdata['mass_map'][jdata['type_map'].index(iii)])
+            pps.append(fp_pp_files[jdata['type_map'].index(iii)])
+        ret = make_pwscf_input(sys_data, pps, fp_params, user_input = user_input)
         with open('input', 'w') as fp:
             fp.write(ret)
         os.chdir(cwd)