path = data_path('poscar', 'POSCAR')
parser = PoscarParser(file_path=path)
temp_file = str(tmpdir.join('POSCAR'))
parser.write(temp_file)
parser = PoscarParser(file_path=temp_file)
result = parser.structure
structure = vasp_structure
assert result.cell == structure.cell
assert result.get_site_kindnames() == structure.get_site_kindnames()
assert result.sites[2].position == structure.sites[2].position
@pytest.mark.xfail(aiida_version() < cmp_version('1.0.0a1'),
reason='Element X only present in Aiida >= 1.x')
def test_parse_poscar_silly_read(fresh_aiida_env):
"""
Parse (read) a reference POSCAR with silly elemental names.
Using the PoscarParser and compare the result to a reference
structure.
"""
path = data_path('poscar', 'POSCARSILLY')
parser = PoscarParser(file_path=path)
result = parser.structure
names = result.get_site_kindnames()
import pytest
from aiida.common.extendeddicts import AttributeDict
from aiida_vasp.utils.fixtures import *
from aiida_vasp.utils.fixtures.data import POTCAR_FAMILY_NAME, POTCAR_MAP
from aiida_vasp.utils.fixtures.testdata import data_path
from aiida_vasp.utils.aiida_utils import get_data_node, get_current_user, aiida_version, cmp_version
from aiida_vasp.io.kpoints import KpParser
from aiida_vasp.io.poscar import PoscarParser
from aiida_vasp.io.incar import IncarParser
from aiida_vasp.utils.aiida_utils import create_authinfo
@pytest.mark.wf
@pytest.mark.skipif(aiida_version() < cmp_version('1.0.0a1'),
reason='work.Runner not available before 1.0.0a1')
def test_relax_wf(fresh_aiida_env, vasp_params, potentials, mock_vasp):
"""Test submitting only, not correctness, with mocked vasp code."""
from aiida.orm import WorkflowFactory, Code
from aiida import work
rmq_config = None
runner = work.Runner(poll_interval=0.,
rmq_config=rmq_config,
enable_persistence=True)
work.set_runner(runner)
base_wf_proc = WorkflowFactory('vasp.relax')
mock_vasp.store()
from __future__ import print_function
import time
import os
import uuid
import subprocess as sp
import pytest
from aiida.common.extendeddicts import AttributeDict
from aiida_vasp.utils.fixtures import *
from aiida_vasp.utils.fixtures.data import POTCAR_FAMILY_NAME, POTCAR_MAP
from aiida_vasp.utils.aiida_utils import get_data_node, get_current_user, aiida_version, cmp_version, create_authinfo
@pytest.mark.wf
@pytest.mark.skipif(aiida_version() < cmp_version('1.0.0a1'), reason='work.Runner not available before 1.0.0a1')
@pytest.mark.parametrize(['vasp_structure', 'vasp_kpoints'], [('str', 'mesh')], indirect=True)
def test_base(fresh_aiida_env, vasp_params, potentials, vasp_kpoints, vasp_structure, mock_vasp):
"""Test submitting only, not correctness, with mocked vasp code."""
from aiida.orm import WorkflowFactory, Code
from aiida import work
rmq_config = None
runner = work.Runner(poll_interval=0., rmq_config=rmq_config, enable_persistence=True)
work.set_runner(runner)
base_wf_proc = WorkflowFactory('vasp.base')
mock_vasp.store()
print(mock_vasp.get_remote_exec_path())
comp = mock_vasp.get_computer()