TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00
Code Issues Projects Releases Wiki Activity

fix Python tests for basis_nucleus_index

Browse Source
This commit is contained in:
q-posev 2021-10-19 10:43:00 +02:00
parent 5756b5df33
commit 64b3e25da5
2 changed files with 22 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
python/test/test_api.py
View File

@ -71,11 +71,15 @@ charges_np = np.array(charges, dtype=np.int32)
# from the size of the list/array by SWIG using typemaps from numpy.i
trexio.write_nucleus_charge(test_file, charges_np)
basis_num = 24
# initialize arrays of nuclear indices as a list and convert it to numpy array
indices = [i for i in range(nucleus_num)]
indices = [i for i in range(basis_num)]
# type cast is important here because by default numpy transforms a list of integers into int64 array
indices_np = np.array(indices, dtype=np.int64)
# first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
trexio.write_basis_num(test_file, basis_num)
# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
# from the size of the list/array by SWIG using typemacs from numpy.i
trexio.write_basis_nucleus_index(test_file, indices_np)
@ -160,20 +164,20 @@ except trexio.Error:
print("Unsafe call to safe API: checked")
# safe call to read array of int values (nuclear indices)
rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int16)
rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=basis_num, dtype=np.int16)
assert rindices_np_16.dtype is np.dtype(np.int16)
for i in range(nucleus_num):
for i in range(basis_num):
assert rindices_np_16[i]==indices_np[i]
rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int32)
rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=basis_num, dtype=np.int32)
assert rindices_np_32.dtype is np.dtype(np.int32)
for i in range(nucleus_num):
for i in range(basis_num):
assert rindices_np_32[i]==indices_np[i]
rindices_np_64 = trexio.read_basis_nucleus_index(test_file2)
assert rindices_np_64.dtype is np.dtype(np.int64)
assert rindices_np_64.size==nucleus_num
for i in range(nucleus_num):
assert rindices_np_64.size==basis_num
for i in range(basis_num):
assert rindices_np_64[i]==indices_np[i]
# read nuclear coordinates without providing optional argument dim

13
python/test/test_pytrexio.py
View File

@ -59,11 +59,16 @@ assert rc==0
# charges[i] = 1.
#rc = trexio_write_nucleus_charge(test_file, charges)
basis_num = 24
# initialize arrays of nuclear indices as a list and convert it to numpy array
indices = [i for i in range(nucleus_num)]
indices = [i for i in range(basis_num)]
# type cast is important here because by default numpy transforms a list of integers into int64 array
indices_np = np.array(indices, dtype=np.int32)
# first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
rc = trexio_write_basis_num(test_file, basis_num)
assert rc==0
# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
# from the size of the list/array by SWIG using typemacs from numpy.i
rc = trexio_write_safe_basis_nucleus_index(test_file, indices_np)
@ -124,8 +129,12 @@ assert rc==23
#for i in range(nucleus_num):
# assert charges2[i]==charges[i]
result_basis = trexio_read_basis_num(test_file2)
assert result[0]==0
assert result[1]==basis_num
# safe call to read_safe array of int values
rc, rindices_np = trexio_read_safe_basis_nucleus_index(test_file2, nucleus_num)
rc, rindices_np = trexio_read_safe_basis_nucleus_index(test_file2, basis_num)
assert rc==0
assert rindices_np.dtype is np.dtype(np.int32)
for i in range(nucleus_num):