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fix pytrexio test

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This commit is contained in:
q-posev 2021-11-02 10:30:35 +01:00
parent 5504bc0fe6
commit 6cf6121f50
1 changed files with 22 additions and 4 deletions
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26
python/test/test_pytrexio.py
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@ -9,7 +9,7 @@ from pytrexio.pytrexio import *
#=========================================================#
# 0: TREXIO_HDF5 ; 1: TREXIO_TEXT
TEST_TREXIO_BACKEND = 1
TEST_TREXIO_BACKEND = 0
OUTPUT_FILENAME_TEXT = 'test_py_swig.dir'
OUTPUT_FILENAME_HDF5 = 'test_py_swig.h5'
@ -34,7 +34,16 @@ except:
#============ WRITE THE DATA IN THE TEST FILE ============#
#=========================================================#
test_file = trexio_open(output_filename, 'w', TEST_TREXIO_BACKEND)
return_obj = trexio_open(output_filename, 'w', TEST_TREXIO_BACKEND)
assert return_obj is not None
if isinstance(return_obj, int):
print(trexio_string_of_error(return_obj))
assert return_obj==0
else:
rc_open = return_obj[1]
assert rc_open==0
test_file = return_obj[0]
assert test_file is not None
nucleus_num = 12
@ -103,7 +112,16 @@ assert rc==0
#============ READ THE DATA FROM THE TEST FILE ============#
#==========================================================#
test_file2 = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
return_obj = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
assert return_obj is not None
if isinstance(return_obj, int):
print(trexio_string_of_error(return_obj))
assert return_obj==0
else:
rc_open = return_obj[1]
assert rc_open==0
test_file2 = return_obj[0]
assert test_file is not None
result = trexio_read_nucleus_num(test_file2)
assert result[0]==0
@ -129,7 +147,7 @@ assert rc==23
#for i in range(nucleus_num):
# assert charges2[i]==charges[i]
result_basis = trexio_read_basis_shell_num(test_file2)
result = trexio_read_basis_shell_num(test_file2)
assert result[0]==0
assert result[1]==basis_num