def check_load_dump_consistency(fn):
mol1 = IOData.from_file(context.get_fn(os.path.join('test', fn)))
with tmpdir('horton.io.test.test_molden.check_load_dump_consistency.%s' % fn) as dn:
fn_tmp = os.path.join(dn, 'foo.molden')
mol1.to_file(fn_tmp)
mol2 = IOData.from_file(fn_tmp)
compare_mols(mol1, mol2)
def test_consistency_core():
with h5.File('horton.io.test.test_chk.test_consistency_core', driver='core', backing_store=False) as f:
fn_fchk = context.get_fn('test/water_sto3g_hf_g03.fchk')
fn_log = context.get_fn('test/water_sto3g_hf_g03.log')
mol1 = IOData.from_file(fn_fchk, fn_log)
mol1.to_file(f)
mol2 = IOData.from_file(f)
compare_mols(mol1, mol2)
def check_load_dump_consistency(fn):
mol1 = IOData.from_file(context.get_fn(os.path.join('test', fn)))
with tmpdir('horton.io.test.test_molden.check_load_dump_consistency.%s' %
fn) as dn:
fn_tmp = os.path.join(dn, 'foo.molden')
mol1.to_file(fn_tmp)
mol2 = IOData.from_file(fn_tmp)
compare_mols(mol1, mol2)
def test_consistency_file():
with tmpdir('horton.io.test.test_chk.test_consistency_file') as dn:
fn_h5 = '%s/foo.h5' % dn
fn_fchk = context.get_fn('test/water_sto3g_hf_g03.fchk')
fn_log = context.get_fn('test/water_sto3g_hf_g03.log')
mol1 = IOData.from_file(fn_fchk, fn_log)
mol1.to_file(fn_h5)
mol2 = IOData.from_file(fn_h5)
compare_mols(mol1, mol2)
