diff --git a/Makefile.am b/Makefile.am index e833fab..50c8681 100644 --- a/Makefile.am +++ b/Makefile.am @@ -191,7 +191,7 @@ setup_py = $(srcdir)/python/setup.py setup_cfg = $(srcdir)/python/setup.cfg pytrexio_py = $(srcdir)/python/pytrexio/pytrexio.py trexio_py = $(srcdir)/python/trexio.py -TEST_PY = $(srcdir)/python/test/test_api.py +TEST_PY = python/test/test_api.py pytrexio_c = $(srcdir)/src/pytrexio_wrap.c pytrexio_i = $(srcdir)/src/pytrexio.i numpy_i = $(srcdir)/src/numpy.i diff --git a/python/test/test_api.py b/python/test/test_api.py index a97b87e..5f23a91 100644 --- a/python/test/test_api.py +++ b/python/test/test_api.py @@ -1,8 +1,10 @@ +#!/usr/bin/env python3 + import os import shutil import numpy as np -import trexio as tr +import trexio #=========================================================# #======== SETUP THE BACK END AND OUTPUT FILE NAME ========# @@ -15,9 +17,9 @@ OUTPUT_FILENAME_HDF5 = 'test_py_swig.h5' # define TREXIO file name -if TEST_TREXIO_BACKEND == tr.TREXIO_HDF5: +if TEST_TREXIO_BACKEND == trexio.TREXIO_HDF5: output_filename = OUTPUT_FILENAME_HDF5 -elif TEST_TREXIO_BACKEND == tr.TREXIO_TEXT: +elif TEST_TREXIO_BACKEND == trexio.TREXIO_TEXT: output_filename = OUTPUT_FILENAME_TEXT else: raise ValueError ('Specify one of the supported back ends as TEST_TREXIO_BACKEND') @@ -25,9 +27,9 @@ else: # remove TREXIO file if exists in the current directory try: - if TEST_TREXIO_BACKEND == tr.TREXIO_HDF5: + if TEST_TREXIO_BACKEND == trexio.TREXIO_HDF5: os.remove(output_filename) - elif TEST_TREXIO_BACKEND == tr.TREXIO_TEXT: + elif TEST_TREXIO_BACKEND == trexio.TREXIO_TEXT: shutil.rmtree(output_filename) except: print ('Nothing to remove.') @@ -39,16 +41,29 @@ except: # create TREXIO file and open it for writing -#test_file = tr.open(output_filename, 'w', TEST_TREXIO_BACKEND) -test_file = tr.File(output_filename, mode='w', back_end=TEST_TREXIO_BACKEND) +#test_file = trexio.open(output_filename, 'w', TEST_TREXIO_BACKEND) +test_file = trexio.File(output_filename, mode='w', back_end=TEST_TREXIO_BACKEND) -# Print docstring of the tr.open function -#print(tr.open.__doc__) +# Print docstring of the trexio.open function +#print(trexio.open.__doc__) nucleus_num = 12 +try: + trexio.write_nucleus_num(test_file, -100) +except trexio.Error: + print("Writing negative nucleus_num: checked.") + # write nucleus_num in the file -tr.write_nucleus_num(test_file, nucleus_num) +try: + trexio.write_nucleus_num(test_file, nucleus_num) +except: + raise + +try: + trexio.write_nucleus_num(test_file, nucleus_num*2) +except trexio.Error: + print("Attempt to overwrite nucleus_num: checked.") # initialize charge arrays as a list and convert it to numpy array charges = [6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.] @@ -57,7 +72,7 @@ charges_np = np.array(charges, dtype=np.int32) # 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 typemaps from numpy.i -tr.write_nucleus_charge(test_file, charges_np) +trexio.write_nucleus_charge(test_file, charges_np) # initialize arrays of nuclear indices as a list and convert it to numpy array indices = [i for i in range(nucleus_num)] @@ -66,7 +81,7 @@ indices_np = np.array(indices, dtype=np.int64) # 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 -tr.write_basis_nucleus_index(test_file, indices_np) +trexio.write_basis_nucleus_index(test_file, indices_np) # initialize a list of nuclear coordinates coords = [ @@ -85,12 +100,12 @@ coords = [ ] # write coordinates in the file -tr.write_nucleus_coord(test_file, coords) +trexio.write_nucleus_coord(test_file, coords) point_group = 'B3U' # write nucleus_point_group in the file -tr.write_nucleus_point_group(test_file, point_group) +trexio.write_nucleus_point_group(test_file, point_group) labels = [ 'C', @@ -107,13 +122,13 @@ labels = [ 'H'] # write nucleus_label in the file -tr.write_nucleus_label(test_file,labels) +trexio.write_nucleus_label(test_file,labels) # close TREXIO file # [TODO:] this functional call is no longer needed as we introduced TREXIO_File class which has a desctructor that closes the file -#tr.close(test_file) +#trexio.close(test_file) # [TODO:] without calling destructor on test_file the TREXIO_FILE is not getting created and the data is not written when using TEXT back end. This, the user still has to explicitly call destructor on test_file object instead -# tr.close function. This is only an issue when the data is getting written and read in the same session (e.g. in Jupyter notebook) +# trexio.close function. This is only an issue when the data is getting written and read in the same session (e.g. in Jupyter notebook) del test_file @@ -123,68 +138,68 @@ del test_file #==========================================================# # open previously created TREXIO file, now in 'read' mode -#test_file2 = tr.open(output_filename, 'r', TEST_TREXIO_BACKEND) -test_file2 = tr.File(output_filename, 'r', TEST_TREXIO_BACKEND) +#test_file2 = trexio.open(output_filename, 'r', TEST_TREXIO_BACKEND) +test_file2 = trexio.File(output_filename, 'r', TEST_TREXIO_BACKEND) # read nucleus_num from file -rnum = tr.read_nucleus_num(test_file2) +rnum = trexio.read_nucleus_num(test_file2) assert rnum==nucleus_num # safe call to read_nucleus_charge array of float values -rcharges_np = tr.read_nucleus_charge(test_file2, dim=nucleus_num) +rcharges_np = trexio.read_nucleus_charge(test_file2, dim=nucleus_num) assert rcharges_np.dtype is np.dtype(np.float64) np.testing.assert_array_almost_equal(rcharges_np, charges_np, decimal=8) # unsafe call to read_safe should fail with error message corresponding to TREXIO_UNSAFE_ARRAY_DIM try: - rcharges_fail = tr.read_nucleus_charge(test_file2, dim=nucleus_num*5) + rcharges_fail = trexio.read_nucleus_charge(test_file2, dim=nucleus_num*5) except Exception: print("Unsafe call to safe API: checked") # safe call to read array of int values (nuclear indices) -rindices_np_16 = tr.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int16) +rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int16) assert rindices_np_16.dtype is np.dtype(np.int16) for i in range(nucleus_num): assert rindices_np_16[i]==indices_np[i] -rindices_np_32 = tr.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int32) +rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int32) assert rindices_np_32.dtype is np.dtype(np.int32) for i in range(nucleus_num): assert rindices_np_32[i]==indices_np[i] -rindices_np_64 = tr.read_basis_nucleus_index(test_file2) +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[i]==indices_np[i] # read nuclear coordinates without providing optional argument dim -rcoords_np = tr.read_nucleus_coord(test_file2) +rcoords_np = trexio.read_nucleus_coord(test_file2) assert rcoords_np.size==nucleus_num*3 np.testing.assert_array_almost_equal(rcoords_np, np.array(coords).reshape(nucleus_num,3), decimal=8) # set doReshape to False to get a flat 1D array (e.g. when reading matrices like nuclear coordinates) -#rcoords_reshaped_2 = tr.read_nucleus_coord(test_file2, doReshape=False) +#rcoords_reshaped_2 = trexio.read_nucleus_coord(test_file2, doReshape=False) # read array of nuclear labels -rlabels_2d = tr.read_nucleus_label(test_file2, dim=nucleus_num) +rlabels_2d = trexio.read_nucleus_label(test_file2, dim=nucleus_num) print(rlabels_2d) for i in range(nucleus_num): assert rlabels_2d[i]==labels[i] # read a string corresponding to nuclear point group -rpoint_group = tr.read_nucleus_point_group(test_file2) +rpoint_group = trexio.read_nucleus_point_group(test_file2) assert rpoint_group==point_group # close TREXIO file -#tr.close(test_file2) +#trexio.close(test_file2) # cleaning (remove the TREXIO file) try: - if TEST_TREXIO_BACKEND == tr.TREXIO_HDF5: + if TEST_TREXIO_BACKEND == trexio.TREXIO_HDF5: os.remove(output_filename) - elif TEST_TREXIO_BACKEND == tr.TREXIO_TEXT: + elif TEST_TREXIO_BACKEND == trexio.TREXIO_TEXT: shutil.rmtree(output_filename) except: print (f'No output file {output_filename} has been produced') diff --git a/python/test/test_pytrexio.py b/python/test/test_pytrexio.py index b048bfe..04b1266 100644 --- a/python/test/test_pytrexio.py +++ b/python/test/test_pytrexio.py @@ -113,7 +113,7 @@ np.testing.assert_array_almost_equal(rcharges_np, charges_np, decimal=8) # unsafe call to read_safe should not only have return code = TREXIO_UNSAFE_ARRAY_DIM # TODO: it should not return numpy array filled with garbage rc, rcharges_fail = trexio_read_safe_nucleus_charge(test_file2, nucleus_num*5) -assert rc==TREXIO_UNSAFE_ARRAY_DIM +assert rc==23 # less Python-ic way to read/write arrays using Array classes (probably more portable to other languages) #charges2 = doubleArray(nucleus_num)