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rename python test and add temporary TODO
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@ -4,6 +4,15 @@ import shutil
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from pytrexio import *
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from pytrexio import *
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# TODO: make a user-friendly more pythonic API that will have to be autogenerated
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# add Exception handling
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# check of dimensions and call to safe API
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# conversion to and from numpy arrays
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# automatically download (hopefully the latest version) numpy.i using
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# wget https://raw.githubusercontent.com/numpy/numpy/main/tools/swig/numpy.i
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# but also keep the original copy in case if wget fails
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#=========================================================#
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#=========================================================#
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#======== SETUP THE BACK END AND OUTPUT FILE NAME ========#
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#======== SETUP THE BACK END AND OUTPUT FILE NAME ========#
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#=========================================================#
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#=========================================================#
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@ -82,14 +91,18 @@ assert rc==TREXIO_SUCCESS
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test_file2 = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
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test_file2 = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
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# TODO: think about adding exception handling if rc != TREXIO_SUCCESS throw an exception but do not return the code itself and then there is less arguments
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# TODO: maybe also for the write
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result = trexio_read_nucleus_num(test_file2)
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result = trexio_read_nucleus_num(test_file2)
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assert result[0]==0
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assert result[0]==TREXIO_SUCCESS
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assert result[1]==nucleus_num
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assert result[1]==nucleus_num
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#print(result)
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#print(result)
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charges2 = doubleArray(nucleus_num)
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charges2 = doubleArray(nucleus_num)
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for i in range(nucleus_num):
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print(charges2[3])
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charges2[i] = -1.
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#for i in range(nucleus_num):
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# charges2[i] = -1.
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rc = trexio_read_nucleus_charge(test_file2, charges2)
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rc = trexio_read_nucleus_charge(test_file2, charges2)
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assert rc==TREXIO_SUCCESS
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assert rc==TREXIO_SUCCESS
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