diff --git a/setup.py b/setup.py index f86886544..e051389bf 100755 --- a/setup.py +++ b/setup.py @@ -17,7 +17,7 @@ with open(path.join('dpgen', '_date.py'), 'w') as fp : fp.write('date = \'%s\'' % today) -install_requires=['numpy>=1.14.3', 'dpdata>=0.1.14', 'pymatgen>=2019.1.13', 'ase', 'monty>2.0.0', 'paramiko', 'custodian','GromacsWrapper>=0.8.0', 'dpdispatcher>=0.3.11'] +install_requires=['numpy>=1.14.3', 'dpdata>=0.2.4', 'pymatgen>=2019.1.13', 'ase', 'monty>2.0.0', 'paramiko', 'custodian','GromacsWrapper>=0.8.0', 'dpdispatcher>=0.3.11'] setuptools.setup( name=NAME, diff --git a/tests/generator/out_data_post_fp_gaussian/orig/energy.raw b/tests/generator/out_data_post_fp_gaussian/orig/energy.raw index fd4a649a7..a0dea2026 100644 --- a/tests/generator/out_data_post_fp_gaussian/orig/energy.raw +++ b/tests/generator/out_data_post_fp_gaussian/orig/energy.raw @@ -1 +1 @@ --1102.7145808882785 +-1102.7145898692427 diff --git a/tests/generator/out_data_post_fp_gaussian/orig/nopbc b/tests/generator/out_data_post_fp_gaussian/orig/nopbc new file mode 100644 index 000000000..e69de29bb