TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 04:43:57 +01:00
Code Issues Projects Releases Wiki Activity

add tests for the unsafe mode in the Python API

Browse Source
This commit is contained in:
q-posev 2022-01-24 16:29:40 +01:00
parent 82e7cd058b
commit 6ac4e0c761
1 changed files with 41 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

47
python/test/test_api.py
View File

@ -148,6 +148,41 @@ trexio.write_nucleus_label(test_file,labels)
del test_file del test_file
#==========================================================#
#========== DELETE THE GROUP FROM THE TEST FILE ===========#
#==========================================================#
unsafe_file = trexio.File(output_filename, 'u', TEST_TREXIO_BACKEND)
# overwrite existing data (only allowed in 'u' - unsafe mode)
trexio.write_nucleus_num(unsafe_file, nucleus_num)
trexio.write_nucleus_charge(unsafe_file, charges_np)
trexio.write_nucleus_coord(unsafe_file, coords)
trexio.write_nucleus_label(unsafe_file,labels)
trexio.write_nucleus_point_group(unsafe_file, point_group)
print("Overwriting the data in UNSAFE mode: checked")
# delete existing group (only allowed in 'u' - unsafe mode)
trexio.delete_nucleus(unsafe_file)
assert not trexio.has_nucleus_num(unsafe_file)
assert not trexio.has_nucleus_charge(unsafe_file)
assert not trexio.has_nucleus_coord(unsafe_file)
assert not trexio.has_nucleus_label(unsafe_file)
assert not trexio.has_nucleus_point_group(unsafe_file)
print("Deleting nucleus group in UNSAFE mode: checked")
# restore the deleted data
trexio.write_nucleus_num(unsafe_file, nucleus_num)
trexio.write_nucleus_charge(unsafe_file, charges_np)
trexio.write_nucleus_coord(unsafe_file, coords)
trexio.write_nucleus_label(unsafe_file,labels)
trexio.write_nucleus_point_group(unsafe_file, point_group)
del unsafe_file
#==========================================================# #==========================================================#
#============ READ THE DATA FROM THE TEST FILE ============# #============ READ THE DATA FROM THE TEST FILE ============#
#==========================================================# #==========================================================#
@ -157,12 +192,12 @@ test_file2 = trexio.File(output_filename, 'r', TEST_TREXIO_BACKEND)
assert test_file2.exists assert test_file2.exists
# check for existence of some of the previously written variables # check for existence of some of the previously written variables
assert trexio.has_nucleus_num assert trexio.has_nucleus_num(test_file2)
assert trexio.has_nucleus_charge assert trexio.has_nucleus_charge(test_file2)
assert trexio.has_nucleus_coord assert trexio.has_nucleus_coord(test_file2)
assert trexio.has_nucleus_label assert trexio.has_nucleus_label(test_file2)
assert trexio.has_nucleus_point_group assert trexio.has_nucleus_point_group(test_file2)
assert trexio.has_mo_2e_int_eri assert trexio.has_mo_2e_int_eri(test_file2)
# read nucleus_num from file # read nucleus_num from file
rnum = trexio.read_nucleus_num(test_file2) rnum = trexio.read_nucleus_num(test_file2)