def test_inline_export(self): from aiida.orm.data.cif import CifData from aiida.tools.dbexporters.tcod import export_values import tempfile with tempfile.NamedTemporaryFile() as f: f.write(''' data_test _cell_length_a 10 _cell_length_b 10 _cell_length_c 10 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0 0 0 O 0.5 0.5 0.5 ''') f.flush() a = CifData(file=f.name) s = a._get_aiida_structure(store=True) val = export_values(s) script = val.first_block()['_tcod_file_contents'][1] function = '_get_aiida_structure_ase_inline' self.assertNotEqual(script.find(function), script.rfind(function))
def test_cif_structure_roundtrip(self): from aiida.tools.dbexporters.tcod import export_cif, export_values from aiida.orm import Code from aiida.orm import JobCalculation from aiida.orm.data.cif import CifData from aiida.orm.data.parameter import ParameterData from aiida.orm.data.upf import UpfData from aiida.orm.data.folder import FolderData from aiida.common.folders import SandboxFolder from aiida.common.datastructures import calc_states import tempfile with tempfile.NamedTemporaryFile() as f: f.write(''' data_test _cell_length_a 10 _cell_length_b 10 _cell_length_c 10 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0 0 0 O 0.5 0.5 0.5 ''') f.flush() a = CifData(file=f.name) c = a._get_aiida_structure() c.store() pd = ParameterData() code = Code(local_executable='test.sh') with tempfile.NamedTemporaryFile() as f: f.write("#/bin/bash\n\necho test run\n") f.flush() code.add_path(f.name, 'test.sh') code.store() calc = JobCalculation(computer=self.computer) calc.set_resources({'num_machines': 1, 'num_mpiprocs_per_machine': 1}) calc.add_link_from(code, "code") calc.set_environment_variables({ 'PATH': '/dev/null', 'USER': '******' }) with tempfile.NamedTemporaryFile(prefix="Fe") as f: f.write("<UPF version=\"2.0.1\">\nelement=\"Fe\"\n") f.flush() upf = UpfData(file=f.name) upf.store() calc.add_link_from(upf, "upf") with tempfile.NamedTemporaryFile() as f: f.write("data_test") f.flush() cif = CifData(file=f.name) cif.store() calc.add_link_from(cif, "cif") calc.store() calc._set_state(calc_states.SUBMITTING) with SandboxFolder() as f: calc._store_raw_input_folder(f.abspath) fd = FolderData() with open( fd._get_folder_pathsubfolder.get_abs_path( calc._SCHED_OUTPUT_FILE), 'w') as f: f.write("standard output") f.flush() with open( fd._get_folder_pathsubfolder.get_abs_path( calc._SCHED_ERROR_FILE), 'w') as f: f.write("standard error") f.flush() fd.store() fd.add_link_from(calc, calc._get_linkname_retrieved(), LinkType.CREATE) pd.add_link_from(calc, "calc", LinkType.CREATE) pd.store() with self.assertRaises(ValueError): export_cif(c, parameters=pd) c.add_link_from(calc, "calc", LinkType.CREATE) export_cif(c, parameters=pd) values = export_values(c, parameters=pd) values = values['0'] self.assertEquals(values['_tcod_computation_environment'], ['PATH=/dev/null\nUSER=unknown']) self.assertEquals(values['_tcod_computation_command'], ['cd 1; ./_aiidasubmit.sh'])