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implement fast_cve module #86

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Merged
sbillinge merged 6 commits into from
Jul 25, 2024
Merged

implement fast_cve module #86

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9b7d92d
load precomputed datasets and define global variables
yucongalicechen Jul 24, 2024
6f5776a
add function for fast computation
yucongalicechen Jul 24, 2024
10b0d5f
add tests for compute_cve, change datasets paths to absolute paths
yucongalicechen Jul 24, 2024
e0d27e6
add function for applying correction and its test
yucongalicechen Jul 24, 2024
e7814ef
add pandas to required packages
yucongalicechen Jul 24, 2024
884be46
add scipy
yucongalicechen Jul 24, 2024
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2 changes: 2 additions & 0 deletions requirements/run.txt
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Original file line number Diff line number Diff line change
@@ -1,3 +1,5 @@
# List required packages in this file, one per line.
numpy
diffpy.utils
pandas
scipy
5 changes: 5 additions & 0 deletions src/diffpy/labpdfproc/data/coefficient_list.csv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
-6.543824057313183,2.517676049711881e-10,-430.98705781061807,-1390.1242894055792,-2233.6043531698424,-2624.226082870084,-2590.22123249732
5.020666247920394,-4.676545705328227e-10,875.3743680589598,2744.521375373735,4366.230491983095,5113.620084734874,5051.51673764446
1.8615172482459748,3.25649449911046e-10,-663.8228448830648,-2027.2101338882571,-3194.0427904869357,-3728.3876362721985,-3684.6430045258744
-1.9688714316525813,0.9999999998992586,224.64320300800793,666.0546805817288,1038.3830530062712,1207.4338980088214,1193.1790131535502
0.9819818977427489,1.1680695590205036e-11,-28.533774174029173,-82.17596308875525,-126.6770208129477,-146.65755463691826,-144.8506009433783
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