mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-08-24 22:21:43 +02:00
203 lines
6.1 KiB
Python
203 lines
6.1 KiB
Python
import os
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import shutil
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import numpy as np
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from pytrexio.pytrexio import *
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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 = 0
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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 == 0:
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output_filename = OUTPUT_FILENAME_HDF5
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elif TEST_TREXIO_BACKEND == 1:
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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 == 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 ('Nothing to remove.')
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#=========================================================#
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#============ WRITE THE DATA IN THE TEST FILE ============#
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#=========================================================#
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return_obj = trexio_open(output_filename, 'w', TEST_TREXIO_BACKEND)
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assert return_obj is not None
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if isinstance(return_obj, int):
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print(trexio_string_of_error(return_obj))
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assert return_obj==0
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else:
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rc_open = return_obj[1]
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assert rc_open==0
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test_file = return_obj[0]
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assert test_file is not None
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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==0
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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_np = np.array(charges, dtype=np.float64)
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# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
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# from the size of the list/array by SWIG using typemaps from numpy.i
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rc = trexio_write_safe_nucleus_charge(test_file, charges_np)
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assert rc==0
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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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#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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basis_num = 24
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# initialize arrays of nuclear indices as a list and convert it to numpy array
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indices = [i for i in range(basis_num)]
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# type cast is important here because by default numpy transforms a list of integers into int64 array
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indices_np = np.array(indices, dtype=np.int32)
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# first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
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rc = trexio_write_basis_shell_num(test_file, basis_num)
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assert rc==0
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# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
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# from the size of the list/array by SWIG using typemacs from numpy.i
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rc = trexio_write_safe_basis_nucleus_index(test_file, indices_np)
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assert rc==0
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# test writing of sparse data
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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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rc = trexio_write_mo_2e_int_eri_safe(test_file, 0, 100, indices, values)
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assert rc==0
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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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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==0
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rc = trexio_close(test_file)
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assert rc==0
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#==========================================================#
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#============ READ THE DATA FROM THE TEST FILE ============#
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#==========================================================#
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return_obj = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
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assert return_obj is not None
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if isinstance(return_obj, int):
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print(trexio_string_of_error(return_obj))
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assert return_obj==0
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else:
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rc_open = return_obj[1]
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assert rc_open==0
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test_file2 = return_obj[0]
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assert test_file is not None
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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[1]==nucleus_num
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# safe call to read_safe array of float values
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rc, rcharges_np = trexio_read_safe_nucleus_charge(test_file2, nucleus_num)
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assert rc==0
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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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# 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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rc, rcharges_fail = trexio_read_safe_nucleus_charge(test_file2, nucleus_num*5)
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assert rc==23
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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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#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==0
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#for i in range(nucleus_num):
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# assert charges2[i]==charges[i]
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result = trexio_read_basis_shell_num(test_file2)
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assert result[0]==0
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assert result[1]==basis_num
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# safe call to read_safe array of int values
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rc, rindices_np = trexio_read_safe_basis_nucleus_index(test_file2, basis_num)
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assert rc==0
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assert rindices_np.dtype is np.dtype(np.int32)
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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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# 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==0
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labels_2d = [label for label in labels_1d.split(TREXIO_DELIM) if label]
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print('Read and parsed nuclear labels:\n', 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, rpoint_group = trexio_read_nucleus_point_group(test_file2, 3)
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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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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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#==========================================================#
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