Fix phonon task path resolution

Author: Zikkying

apex/core/property/Phonon.py

@@ -591,95 +591,109 @@ def _compute_lower(self, output_file, all_tasks, all_res):
         cwd = Path.cwd()
         work_path = Path(output_file).parent.absolute()
         output_file = os.path.abspath(output_file)
+        resolved_tasks = []
+        for task in all_tasks:
+            task_path = Path(task)
+            if task_path.is_absolute():
+                resolved_tasks.append(str(task_path))
+            elif (cwd / task_path).exists():
+                resolved_tasks.append(str((cwd / task_path).absolute()))
+            elif task_path.parent == Path("."):
+                resolved_tasks.append(str((work_path / task_path).absolute()))
+            else:
+                resolved_tasks.append(str((cwd / task_path).absolute()))
+        all_tasks = resolved_tasks
         res_data = {}
         ptr_data = os.path.dirname(output_file) + "\n"
 
         band_path = loadfn(os.path.join(work_path, "band_path.json"))
 
-        if not self.reprod:
-            os.chdir(work_path)
-            if self.inter_param["type"] == 'abacus':
-                self.check_same_copy("task.000000/band.conf", "band.conf")
-                self.check_same_copy("task.000000/STRU.ori", "STRU")
-                self.check_same_copy("task.000000/phonopy_disp.yaml", "phonopy_disp.yaml")
-                subprocess.check_call(
-                    self.phonopy_setup_command("-f task.0*/OUT.ABACUS/running_scf.log"),
-                    shell=True,
-                )
-                if not os.path.exists("FORCE_SETS"):
-                    raise FileNotFoundError("FORCE_SETS was not created")
-                print('FORCE_SETS is created')
-                subprocess.check_call(self.phonopy_command("band.conf"), shell=True)
-                self.write_band_dat()
-
-            elif self.inter_param["type"] == 'vasp':
-                self.check_same_copy("task.000000/band.conf", "band.conf")
-                self.check_same_copy("task.000000/POSCAR-unitcell", "POSCAR-unitcell")
-
-                if self.approach == "linear":
-                    os.chdir(all_tasks[0])
-                    assert os.path.isfile('vasprun.xml'), "vasprun.xml not found"
-                    subprocess.check_call(self.phonopy_setup_command("--fc vasprun.xml"), shell=True)
-                    assert os.path.isfile('FORCE_CONSTANTS'), "FORCE_CONSTANTS not created"
-                    subprocess.check_call(self.phonopy_command('--dim="%s %s %s" -c POSCAR-unitcell band.conf' % (
-                            self.supercell_size[0],
-                            self.supercell_size[1],
-                            self.supercell_size[2])), shell=True)
-                    self.write_band_dat()
-                    print('band.dat is created')
-                    shutil.copyfile("band.dat", work_path/"band.dat")
-
-                elif self.approach == "displacement":
+        try:
+            if not self.reprod:
+                os.chdir(work_path)
+                if self.inter_param["type"] == 'abacus':
                     self.check_same_copy("task.000000/band.conf", "band.conf")
+                    self.check_same_copy("task.000000/STRU.ori", "STRU")
                     self.check_same_copy("task.000000/phonopy_disp.yaml", "phonopy_disp.yaml")
-                    subprocess.check_call(self.phonopy_setup_command("-f task.0*/vasprun.xml"), shell=True)
+                    subprocess.check_call(
+                        self.phonopy_setup_command("-f task.0*/OUT.ABACUS/running_scf.log"),
+                        shell=True,
+                    )
                     if not os.path.exists("FORCE_SETS"):
                         raise FileNotFoundError("FORCE_SETS was not created")
                     print('FORCE_SETS is created')
-                    subprocess.check_call(self.phonopy_command('--dim="%s %s %s" -c POSCAR-unitcell band.conf' % (
-                        self.supercell_size[0],
-                        self.supercell_size[1],
-                        self.supercell_size[2])), shell=True)
+                    subprocess.check_call(self.phonopy_command("band.conf"), shell=True)
                     self.write_band_dat()
 
-            elif self.inter_param["type"] in LAMMPS_INTER_TYPE:
-                os.chdir(all_tasks[0])
-                assert os.path.isfile('FORCE_CONSTANTS'), "FORCE_CONSTANTS not created"
-                subprocess.check_call(self.phonopy_command('--dim="%s %s %s" -c POSCAR band.conf' % (
-                    self.supercell_size[0], self.supercell_size[1], self.supercell_size[2])
-                    ), shell=True)
-                self.write_band_dat()
-                shutil.copyfile("band.dat", work_path/"band.dat")
-
-        else:
-            if "init_data_path" not in self.parameter:
-                raise RuntimeError("please provide the initial data path to reproduce")
-            init_data_path = os.path.abspath(self.parameter["init_data_path"])
-            res_data, ptr_data = post_repro(
-                init_data_path,
-                self.parameter["init_from_suffix"],
-                all_tasks,
-                ptr_data,
-                self.parameter.get("reprod_last_frame", True),
-            )
-
-        os.chdir(work_path)
-        if not os.path.isfile("band.dat"):
-            raise FileNotFoundError("band.dat was not created")
-        with open('band.dat', 'r') as f:
-            ptr_data = f.read()
+                elif self.inter_param["type"] == 'vasp':
+                    self.check_same_copy("task.000000/band.conf", "band.conf")
+                    self.check_same_copy("task.000000/POSCAR-unitcell", "POSCAR-unitcell")
+
+                    if self.approach == "linear":
+                        os.chdir(all_tasks[0])
+                        assert os.path.isfile('vasprun.xml'), "vasprun.xml not found"
+                        subprocess.check_call(self.phonopy_setup_command("--fc vasprun.xml"), shell=True)
+                        assert os.path.isfile('FORCE_CONSTANTS'), "FORCE_CONSTANTS not created"
+                        subprocess.check_call(self.phonopy_command('--dim="%s %s %s" -c POSCAR-unitcell band.conf' % (
+                                self.supercell_size[0],
+                                self.supercell_size[1],
+                                self.supercell_size[2])), shell=True)
+                        self.write_band_dat()
+                        print('band.dat is created')
+                        shutil.copyfile("band.dat", work_path/"band.dat")
+
+                    elif self.approach == "displacement":
+                        self.check_same_copy("task.000000/band.conf", "band.conf")
+                        self.check_same_copy("task.000000/phonopy_disp.yaml", "phonopy_disp.yaml")
+                        subprocess.check_call(self.phonopy_setup_command("-f task.0*/vasprun.xml"), shell=True)
+                        if not os.path.exists("FORCE_SETS"):
+                            raise FileNotFoundError("FORCE_SETS was not created")
+                        print('FORCE_SETS is created')
+                        subprocess.check_call(self.phonopy_command('--dim="%s %s %s" -c POSCAR-unitcell band.conf' % (
+                            self.supercell_size[0],
+                            self.supercell_size[1],
+                            self.supercell_size[2])), shell=True)
+                        self.write_band_dat()
 
-        if len(ptr_data.split('\n')) < 2:
-            raise ValueError("band.dat is empty or malformed")
-        result_points = ptr_data.split('\n')[1][4:].split()
-        result_lines = ptr_data.split('\n')[2:]
-        unpacked_lines = self.unpack_band('\n'.join(result_lines))
-        res_data['segment'] = result_points
-        res_data['band_path'] = band_path
-        res_data['band'] = unpacked_lines
+                elif self.inter_param["type"] in LAMMPS_INTER_TYPE:
+                    os.chdir(all_tasks[0])
+                    assert os.path.isfile('FORCE_CONSTANTS'), "FORCE_CONSTANTS not created"
+                    subprocess.check_call(self.phonopy_command('--dim="%s %s %s" -c POSCAR band.conf' % (
+                        self.supercell_size[0], self.supercell_size[1], self.supercell_size[2])
+                        ), shell=True)
+                    self.write_band_dat()
+                    shutil.copyfile("band.dat", work_path/"band.dat")
 
-        with open(output_file, "w") as fp:
-            json.dump(res_data, fp, indent=4)
+            else:
+                if "init_data_path" not in self.parameter:
+                    raise RuntimeError("please provide the initial data path to reproduce")
+                init_data_path = os.path.abspath(self.parameter["init_data_path"])
+                res_data, ptr_data = post_repro(
+                    init_data_path,
+                    self.parameter["init_from_suffix"],
+                    all_tasks,
+                    ptr_data,
+                    self.parameter.get("reprod_last_frame", True),
+                )
 
-        os.chdir(cwd)
-        return res_data, ptr_data
+            os.chdir(work_path)
+            if not os.path.isfile("band.dat"):
+                raise FileNotFoundError("band.dat was not created")
+            with open('band.dat', 'r') as f:
+                ptr_data = f.read()
+
+            if len(ptr_data.split('\n')) < 2:
+                raise ValueError("band.dat is empty or malformed")
+            result_points = ptr_data.split('\n')[1][4:].split()
+            result_lines = ptr_data.split('\n')[2:]
+            unpacked_lines = self.unpack_band('\n'.join(result_lines))
+            res_data['segment'] = result_points
+            res_data['band_path'] = band_path
+            res_data['band'] = unpacked_lines
+
+            with open(output_file, "w") as fp:
+                json.dump(res_data, fp, indent=4)
+
+            return res_data, ptr_data
+        finally:
+            os.chdir(cwd)