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add in k vector tests #157

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Merged
merged 11 commits into from
Mar 23, 2025
Merged

add in k vector tests #157

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bfcc77a
add in k vector tests
Kvieta1990 Mar 21, 2025
9d94a09
rename for pytest
briantoby Mar 21, 2025
420d891
Merge remote-tracking branch 'origin/main' into kvec_test
briantoby Mar 21, 2025
880597a
fix kvec test
Kvieta1990 Mar 22, 2025
7a1861e
fix the test issue
Kvieta1990 Mar 22, 2025
306bd43
convert k-vec cython import to relative
briantoby Mar 23, 2025
d3e53b9
convert k-vec cython import to relative as per #157
briantoby Mar 23, 2025
96307d2
add more error detail, skip pytest failure due to problem in seekpath…
briantoby Mar 23, 2025
6dcbdf4
bring branch uptodate with main
briantoby Mar 23, 2025
ad12895
update tests and tested locally
Kvieta1990 Mar 23, 2025
36fc8b8
change tolerance
Kvieta1990 Mar 23, 2025
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17 changes: 11 additions & 6 deletions GSASII/k_vector_search.py
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Original file line number Diff line number Diff line change
Expand Up @@ -27,20 +27,25 @@
# acknowledged for their useful comments.
# +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
#
import numpy as np
import sys
from scipy.optimize import linear_sum_assignment
import time
import math
import numpy as np
from scipy.optimize import linear_sum_assignment
from . import GSASIIfiles as G2fil

gen_option_avail = True
try:
import seekpath
from kvec_general import parallel_proc
gen_option_avail = True
except ModuleNotFoundError:
G2fil.NeededPackage({'magnetic k-vector search':['seekpath']})
print('k_vector_search: seekpath could not be imported')
gen_option_avail = False
try:
from GSASII.kvec_general import parallel_proc
except ModuleNotFoundError:
print('k_vector_search: kvec_general could not be imported')
gen_option_avail = False
import time


def unique_id_gen(string_list: list) -> list:
"""Generate unique IDs for strings included in the string list and the same
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