diff --git a/dpgen/auto_test/Elastic.py b/dpgen/auto_test/Elastic.py index 389935a06..298d0983c 100644 --- a/dpgen/auto_test/Elastic.py +++ b/dpgen/auto_test/Elastic.py @@ -221,7 +221,10 @@ def post_process(self, task_list): kspacing = incar.get("KSPACING") kgamma = incar.get("KGAMMA", False) ret = vasp.make_kspacing_kpoints(poscar_start, kspacing, kgamma) - kp = Kpoints.from_string(ret) + try: + kp = Kpoints.from_string(ret) + except AttributeError: + kp = Kpoints.from_str(ret) if os.path.isfile("KPOINTS"): os.remove("KPOINTS") kp.write_file("KPOINTS") diff --git a/dpgen/auto_test/VASP.py b/dpgen/auto_test/VASP.py index e5b38d2e6..09c524ea6 100644 --- a/dpgen/auto_test/VASP.py +++ b/dpgen/auto_test/VASP.py @@ -194,7 +194,10 @@ def make_input_file(self, output_dir, task_type, task_param): os.symlink("../INCAR", "INCAR") os.chdir(cwd) ret = vasp.make_kspacing_kpoints(self.path_to_poscar, kspacing, kgamma) - kp = Kpoints.from_string(ret) + try: + kp = Kpoints.from_string(ret) + except AttributeError: + kp = Kpoints.from_str(ret) kp.write_file(os.path.join(output_dir, "KPOINTS")) def compute(self, output_dir): diff --git a/dpgen/auto_test/lib/vasp.py b/dpgen/auto_test/lib/vasp.py index 9efeea04a..5f945fdd2 100644 --- a/dpgen/auto_test/lib/vasp.py +++ b/dpgen/auto_test/lib/vasp.py @@ -510,7 +510,10 @@ def make_vasp_kpoints_from_incar(work_dir, jdata): assert os.path.exists("INCAR") with open("INCAR") as fp: incar = fp.read() - standard_incar = incar_upper(Incar.from_string(incar)) + try: + standard_incar = incar_upper(Incar.from_string(incar)) + except AttributeError: + standard_incar = incar_upper(Incar.from_str(incar)) if fp_aniso_kspacing is None: try: kspacing = standard_incar["KSPACING"] @@ -533,6 +536,9 @@ def make_vasp_kpoints_from_incar(work_dir, jdata): assert os.path.exists("POSCAR") # make kpoints ret = make_kspacing_kpoints("POSCAR", kspacing, gamma) - kp = Kpoints.from_string(ret) + try: + kp = Kpoints.from_string(ret) + except AttributeError: + kp = Kpoints.from_str(ret) kp.write_file("KPOINTS") os.chdir(cwd) diff --git a/dpgen/data/surf.py b/dpgen/data/surf.py index 75b2281d3..5194af5b3 100644 --- a/dpgen/data/surf.py +++ b/dpgen/data/surf.py @@ -410,7 +410,10 @@ def poscar_scale(poscar_in, poscar_out, scale): else: raise RuntimeError("Unknow poscar style at line 7: %s" % lines[7]) - poscar = Poscar.from_string("".join(lines)) + try: + poscar = Poscar.from_string("".join(lines)) + except AttributeError: + poscar = Poscar.from_str("".join(lines)) with open(poscar_out, "w") as fout: fout.write(poscar.get_string(direct=False)) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 83e214498..d6489975e 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -2859,14 +2859,20 @@ def make_pwmat_input(jdata, filename): def make_vasp_incar_ele_temp(jdata, filename, ele_temp, nbands_esti=None): with open(filename) as fp: incar = fp.read() - incar = incar_upper(Incar.from_string(incar)) + try: + incar = incar_upper(Incar.from_string(incar)) + except AttributeError: + incar = incar_upper(Incar.from_str(incar)) incar["ISMEAR"] = -1 incar["SIGMA"] = ele_temp * pc.Boltzmann / pc.electron_volt incar.write_file("INCAR") if nbands_esti is not None: nbands = nbands_esti.predict(".") with open(filename) as fp: - incar = Incar.from_string(fp.read()) + try: + incar = Incar.from_string(fp.read()) + except AttributeError: + incar = Incar.from_str(fp.read()) incar["NBANDS"] = nbands incar.write_file("INCAR") @@ -2943,7 +2949,10 @@ def make_fp_vasp_kp(iter_index, jdata): assert os.path.exists("INCAR") with open("INCAR") as fp: incar = fp.read() - standard_incar = incar_upper(Incar.from_string(incar)) + try: + standard_incar = incar_upper(Incar.from_string(incar)) + except AttributeError: + standard_incar = incar_upper(Incar.from_str(incar)) if fp_aniso_kspacing is None: try: kspacing = standard_incar["KSPACING"] @@ -2966,7 +2975,10 @@ def make_fp_vasp_kp(iter_index, jdata): assert os.path.exists("POSCAR") # make kpoints ret = make_kspacing_kpoints("POSCAR", kspacing, gamma) - kp = Kpoints.from_string(ret) + try: + kp = Kpoints.from_string(ret) + except AttributeError: + kp = Kpoints.from_str(ret) kp.write_file("KPOINTS") os.chdir(cwd)