import os
from textwrap import dedent
import six
from aiida_crystal17.tests import TEST_FILES
from aiida_crystal17.common import recursive_round
from aiida_crystal17.parsers.raw.doss_input import (read_doss_contents,
create_doss_content)
from aiida_crystal17.parsers.raw.crystal_fort25 import parse_crystal_fort25_aiida
[docs]def test_read_doss_contents(data_regression):
contents = dedent("""\
NEWK
18 36
1 0
DOSS
7 1000 29 55 1 14 0
12 1 2 3 4 5 6 41 42 43 44 45 46
24 7 8 9 10 11 12 13 14 15 16 17 18 47 48 49 50 51 52 53 54 55 56 57 58
30 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73
14 34 35 36 37 38 39 40 74 75 76 77 78 79 80
10 81 82 83 84 85 103 104 105 106 107
24 86 87 88 89 90 91 92 93 94 95 96 97 108 109 110 111 112 113 114 115 116 117 118 119
10 98 99 100 101 102 120 121 122 123 124
END
""")
data_regression.check(read_doss_contents(contents))
[docs]def test_create_doss_content(file_regression):
params = {
"shrink_is":
18,
"shrink_isp":
36,
"npoints":
1000,
"band_minimum":
29,
"band_maximum":
55,
"band_units":
"bands",
"npoly":
14, # <= 25, suggested values for NPOL: 10 to 18
"atomic_projections":
None,
"orbital_projections":
[[1, 2, 3, 4, 5, 6, 41, 42, 43, 44, 45, 46],
[
7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 47, 48, 49, 50, 51,
52, 53, 54, 55, 56, 57, 58
],
[
19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 59,
60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73
], [34, 35, 36, 37, 38, 39, 40, 74, 75, 76, 77, 78, 79, 80],
[81, 82, 83, 84, 85, 103, 104, 105, 106, 107],
[
86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 108, 109, 110,
111, 112, 113, 114, 115, 116, 117, 118, 119
], [98, 99, 100, 101, 102, 120, 121, 122, 123, 124]]
}
file_regression.check(
six.ensure_text("\n".join(create_doss_content(params))))
[docs]def test_read_crystal_fort25(data_regression):
with open(
os.path.join(TEST_FILES, "doss", "cubic_rocksalt_orbitals",
"cubic-rocksalt_2x1_pdos.doss.f25")) as handle:
data, arrays = parse_crystal_fort25_aiida(handle, "dummy_parser_class")
data_regression.check({
"results": recursive_round(data, 9),
"arrays": recursive_round(arrays, 9)
})