mirror of
https://github.com/TREX-CoE/trexio.git
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153 lines
4.3 KiB
Python
153 lines
4.3 KiB
Python
import os
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import shutil
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#import numpy as np
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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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#======== SETUP THE BACK END AND OUTPUT FILE NAME ========#
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#=========================================================#
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# 0: TREXIO_HDF5 ; 1: TREXIO_TEXT
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TEST_TREXIO_BACKEND = TREXIO_TEXT
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OUTPUT_FILENAME_TEXT = 'test_py_swig.dir'
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OUTPUT_FILENAME_HDF5 = 'test_py_swig.h5'
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if TEST_TREXIO_BACKEND == TREXIO_HDF5:
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output_filename = OUTPUT_FILENAME_HDF5
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elif TEST_TREXIO_BACKEND == TREXIO_TEXT:
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output_filename = OUTPUT_FILENAME_TEXT
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else:
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raise ValueError ('Specify one of the supported back ends as TEST_TREXIO_BACKEND')
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try:
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if TEST_TREXIO_BACKEND == TREXIO_HDF5:
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os.remove(output_filename)
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elif TEST_TREXIO_BACKEND == TREXIO_TEXT:
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shutil.rmtree(output_filename)
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except:
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print (f'Test file {output_filename} does not exist')
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#=========================================================#
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#============ WRITE THE DATA IN THE TEST FILE ============#
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#=========================================================#
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test_file = trexio_open(output_filename, 'w', TEST_TREXIO_BACKEND)
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nucleus_num = 12
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rc = trexio_write_nucleus_num(test_file, nucleus_num)
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assert rc==TREXIO_SUCCESS
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charges = doubleArray(nucleus_num)
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for i in range(nucleus_num):
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if i < nucleus_num/2:
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charges[i] = 6.
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else:
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charges[i] = 1.
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rc = trexio_write_nucleus_charge(test_file, charges)
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assert rc==TREXIO_SUCCESS
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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==TREXIO_SUCCESS
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labels = [
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'C',
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'C',
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'C',
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'C',
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'C',
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'C',
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'H',
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'H',
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'H',
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'H',
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'H',
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'H']
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rc = trexio_write_nucleus_label(test_file, labels, 10)
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assert rc==TREXIO_SUCCESS
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rc = trexio_close(test_file)
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assert rc==TREXIO_SUCCESS
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#==========================================================#
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#============ READ THE DATA FROM THE TEST FILE ============#
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#==========================================================#
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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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assert result[0]==TREXIO_SUCCESS
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assert result[1]==nucleus_num
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#print(result)
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charges2 = doubleArray(nucleus_num)
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print(charges2[3])
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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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assert rc==TREXIO_SUCCESS
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for i in range(nucleus_num):
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assert charges2[i]==charges[i]
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#charge_numpy = np.zeros(nucleus_num, dtype=np.float64)
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#print(charge_numpy)
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rc, charge_numpy = trexio_read_safe_nucleus_charge(test_file2, 12)
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print(charge_numpy)
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print(charge_numpy[11])
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assert rc==TREXIO_SUCCESS
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# unsafe call to read_safe should not only have return code = TREXIO_UNSAFE_ARRAY_DIM
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# but also should not return numpy array filled with garbage
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rc, charge_numpy = trexio_read_safe_nucleus_charge(test_file2, 12*5)
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#print(charge_numpy)
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assert rc==TREXIO_UNSAFE_ARRAY_DIM
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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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assert rc==TREXIO_SUCCESS
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labels_2d = [label for label in labels_1d.split(TREXIO_DELIM) if label]
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print(labels_2d)
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for i in range(nucleus_num):
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assert labels_2d[i]==labels[i]
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rc = trexio_close(test_file2)
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assert rc==TREXIO_SUCCESS
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try:
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if TEST_TREXIO_BACKEND == TREXIO_HDF5:
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os.remove(output_filename)
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elif TEST_TREXIO_BACKEND == TREXIO_TEXT:
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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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