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Add a bit numpy typing #40

Merged
merged 45 commits into from
Dec 4, 2024
Merged

Add a bit numpy typing #40

merged 45 commits into from
Dec 4, 2024

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mcocdawc
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@mcocdawc mcocdawc commented Nov 27, 2024 •
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  • Add a bit of type safety for numpy

@mcocdawc
introduced quemb namespace
3a44754
@mcocdawc
updated docs with quemb namespace
2c13894
@mcocdawc
removed wrong __init__.py
19b5474
@mcocdawc
updated mypy settings
7e5e2fd
@mcocdawc
add check for assumed failing function
fc3e5c0
@mcocdawc
improved docstring adder
beda895
@mcocdawc
small reformatting
3788b0b
@mcocdawc
fixed rdm test
d3869fe
@mcocdawc
changed molbe.BE.localize to be properly defined as method
f917b9f
@mcocdawc
turned kbe localization into mixin
b17b222
@mcocdawc
Revert "changed molbe.BE.localize to be properly defined as method"
4adb13e 
This reverts commit f917b9f.
@mcocdawc
turned molBE localize into method via mixin
a8fcf44
@mcocdawc
moved molbe.external to shared.external
d6a615f
@mcocdawc
turned get_be_error_jacobian into free function
5ab89e8
@mcocdawc
moved definition of molbe.optimize
727e061
@mcocdawc
added ISSUES and TODOs
f6198ce
@mcocdawc
moved molbe RDM methods into the molbe class
187ffce
@mcocdawc
moved kbe.BE.optimize into the class definition
c5a993e
@mcocdawc
no more imports in class definitions
00efcbf
@mcocdawc
Replace dangerous double leading underscores with trailing ones
0af761e 
__variable has a special meaning in python and **SHOULD NOT** be used
to denote if a variable is per fragment
@mcocdawc
fixed indentation
57ac99a
@mcocdawc
fixed formatting
359de78
@mcocdawc
added py.typed file to quemb
31456c0
@mcocdawc
added TODO
63f7d3c
@mcocdawc
use approx cumulant in molbe octane rdm test
d6655aa
@mcocdawc
added correct Optional specifier
b344df1
@mcocdawc
moved ncore_ from molbe.helper to shared.helper
fdf25eb
@mcocdawc
Merge branch 'main' into fix_mypy
ecdf2ad
@mcocdawc
fixed imports
002477d
@mcocdawc
added check for trailing whitespace to CI pipeline
2b58871
@mcocdawc mcocdawc removed the request for review from ShaunWeatherly December 4, 2024 18:34
@mcocdawc mcocdawc changed the title WIP: Add a bit numpy typing Add a bit numpy typing Dec 4, 2024
@mcocdawc mcocdawc requested a review from mscho527 December 4, 2024 18:35
mscho527
mscho527 approved these changes Dec 4, 2024
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Looks good to me -- I did not know what the covariant=True argument was doing at first; maybe a comment with a reference (like this one) could be nice?

@mcocdawc mcocdawc merged commit f71bcea into main Dec 4, 2024
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@mcocdawc mcocdawc deleted the add_a_bit_numpy_typing branch December 4, 2024 19:17
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@mscho527 mscho527 mscho527 approved these changes

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@mcocdawc @mscho527