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https://github.com/TREX-CoE/trexio.git
synced 2024-12-23 04:43:57 +01:00
minor cleaning + exception handling for an unsafe call to the safe API
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902147b45b
commit
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@ -2,7 +2,7 @@ import os
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import shutil
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import shutil
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import numpy as np
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import numpy as np
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import trexio.trexio_api as tr
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import trexio as tr
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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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@ -41,8 +41,6 @@ print(test_file)
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nucleus_num = 12
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nucleus_num = 12
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tr.write_nucleus_num(test_file, nucleus_num)
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tr.write_nucleus_num(test_file, nucleus_num)
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#rc = pytr.trexio_write_nucleus_num(test_file, nucleus_num)
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#assert rc==tr.TREXIO_SUCCESS
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# initialize charge arrays as a list and convert it to numpy array
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# initialize charge arrays as a list and convert it to numpy array
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charges = [6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.]
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charges = [6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.]
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@ -81,7 +79,7 @@ labels = [
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tr.write_nucleus_label(test_file,labels)
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tr.write_nucleus_label(test_file,labels)
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rc = tr.close(test_file)
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tr.close(test_file)
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#==========================================================#
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#==========================================================#
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#============ READ THE DATA FROM THE TEST FILE ============#
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#============ READ THE DATA FROM THE TEST FILE ============#
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@ -97,10 +95,11 @@ rcharges_np = tr.read_safe_nucleus_charge(test_file2, nucleus_num)
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assert rcharges_np.dtype is np.dtype(np.float64)
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assert rcharges_np.dtype is np.dtype(np.float64)
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np.testing.assert_array_almost_equal(rcharges_np, charges_np, decimal=8)
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np.testing.assert_array_almost_equal(rcharges_np, charges_np, decimal=8)
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# unsafe call to read_safe should not only have return code = TREXIO_UNSAFE_ARRAY_DIM
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# unsafe call to read_safe should fail with error message corresponding to TREXIO_UNSAFE_ARRAY_DIM
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# TODO: it should not return numpy array filled with garbage
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try:
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# rc, rcharges_fail = tr.read_safe_nucleus_charge(test_file2, nucleus_num*5)
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rcharges_fail = tr.read_safe_nucleus_charge(test_file2, nucleus_num*5)
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# assert rc==TREXIO_UNSAFE_ARRAY_DIM
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except Exception:
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print("Unsafe call to safe API: successful")
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# safe call to read_safe array of int values
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# safe call to read_safe array of int values
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rindices_np = tr.read_safe_basis_nucleus_index(test_file2, nucleus_num)
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rindices_np = tr.read_safe_basis_nucleus_index(test_file2, nucleus_num)
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@ -2,15 +2,7 @@ import os
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import shutil
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import shutil
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import numpy as np
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import numpy as np
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from trexio.pytrexio import *
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from pytrexio.pytrexio import *
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# TODO:
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# 1) make a user-friendly more pythonic API that will have to be autogenerated
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# 2) add Exception handling (can be done easily in the front end python-ic API e.g. try: if function_call(...) == 0
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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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@ -108,9 +100,6 @@ assert rc==0
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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 != 0 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]==0
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assert result[1]==nucleus_num
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assert result[1]==nucleus_num
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@ -124,7 +113,7 @@ np.testing.assert_array_almost_equal(rcharges_np, charges_np, decimal=8)
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# unsafe call to read_safe should not only have return code = TREXIO_UNSAFE_ARRAY_DIM
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# unsafe call to read_safe should not only have return code = TREXIO_UNSAFE_ARRAY_DIM
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# TODO: it should not return numpy array filled with garbage
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# TODO: it should not return numpy array filled with garbage
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rc, rcharges_fail = trexio_read_safe_nucleus_charge(test_file2, nucleus_num*5)
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rc, rcharges_fail = trexio_read_safe_nucleus_charge(test_file2, nucleus_num*5)
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#assert rc==TREXIO_UNSAFE_ARRAY_DIM
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assert rc==TREXIO_UNSAFE_ARRAY_DIM
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# less Python-ic way to read/write arrays using Array classes (probably more portable to other languages)
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# less Python-ic way to read/write arrays using Array classes (probably more portable to other languages)
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#charges2 = doubleArray(nucleus_num)
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#charges2 = doubleArray(nucleus_num)
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@ -142,10 +131,7 @@ assert rindices_np.dtype is np.dtype(np.int32)
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for i in range(nucleus_num):
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for i in range(nucleus_num):
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assert rindices_np[i]==indices_np[i]
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assert rindices_np[i]==indices_np[i]
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# currently only low-level routines (return one long string instead of an array of strings) work
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# [WIP]: ideally, the list of strings should be returned as below
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#rc, label_2d = trexio_read_nucleus_label(test_file2, 10)
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# [WIP]: currently only low-level routines (return one long string instead of an array of strings) work
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rc, labels_1d = trexio_read_nucleus_label_low(test_file2, 10)
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rc, labels_1d = trexio_read_nucleus_label_low(test_file2, 10)
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assert rc==0
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assert rc==0
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