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[WIP] adapt the test of the low-level (pytrexio) API for sparse data
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@ -87,18 +87,20 @@ assert rc==0
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rc = trexio_write_mo_num(test_file, 600)
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assert rc==0
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indices = [i for i in range(400)]
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values = [(3.14 + float(i)) for i in range(100)]
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num_integrals = 100
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indices = [i for i in range(num_integrals*4)]
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values = [(3.14 + float(i)) for i in range(num_integrals)]
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rc = trexio_write_mo_2e_int_eri_safe(test_file, 0, 100, indices, values)
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rc = trexio_write_safe_mo_2e_int_eri(test_file, 0, num_integrals, indices, values)
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assert rc==0
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# test writing of single string
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point_group = 'B3U'
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rc = trexio_write_nucleus_point_group(test_file, point_group, 10)
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assert rc==0
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# test writing of array of strings
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labels = [
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'C',
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'C',
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@ -183,20 +185,45 @@ print(f'Read point group: {rpoint_group}')
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assert rc==0
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assert rpoint_group==point_group
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num = 100
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ret_tuple = trexio_read_mo_2e_int_eri_safe(test_file2, 0, num)
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print(ret_tuple)
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assert ret_tuple[0]==0
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# test reasing sparse quantities
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rc, mo_2e_int_size = trexio_read_mo_2e_int_eri_size(test_file2)
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assert rc==0
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assert mo_2e_int_size==num_integrals
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buf_size = 60
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offset_file = 0
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# read full buf_size (i.e. the one that does not reach EOF)
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rc, read_buf_size, indices_sparse_np, value_sparse_np = trexio_read_safe_mo_2e_int_eri(test_file2, offset_file, buf_size, buf_size*4, buf_size)
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print(f'First complete sparse read size: {read_buf_size}')
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#print(indices_sparse_np)
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assert rc==0
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assert read_buf_size==buf_size
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assert indices_sparse_np[0]==0
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assert indices_sparse_np[read_buf_size*4-1]==read_buf_size*4-1
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offset_file += buf_size
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# read incomplete buf_size (i.e. the one that does reach EOF)
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rc, read_buf_size, indices_sparse_np, value_sparse_np = trexio_read_safe_mo_2e_int_eri(test_file2, offset_file, buf_size, buf_size*4, buf_size)
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print(f'Second incomplete sparse read size: {read_buf_size}')
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# Incomplete read still allocates NumPy array of buf_size=60 elements but only 40 elements read upon encounter of EOF,
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# Thus the remaining 20 elements are filled with garbage rather than zeros. Handle this in the front end ?
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print(indices_sparse_np)
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# trexio_exit_code = 6 correspond to TREXIO_END
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assert rc==6
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assert read_buf_size==(num_integrals - buf_size)
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assert indices_sparse_np[0]==offset_file*4
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assert indices_sparse_np[read_buf_size*4-1]==(offset_file+read_buf_size)*4-1
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rc = trexio_close(test_file2)
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assert rc==0
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#try:
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# if TEST_TREXIO_BACKEND == 0:
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# os.remove(output_filename)
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# elif TEST_TREXIO_BACKEND == 1:
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# shutil.rmtree(output_filename)
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#except:
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# print (f'No output file {output_filename} has been produced')
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try:
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if TEST_TREXIO_BACKEND == 0:
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os.remove(output_filename)
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elif TEST_TREXIO_BACKEND == 1:
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shutil.rmtree(output_filename)
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except:
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print (f'No output file {output_filename} has been produced')
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#==========================================================#
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