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Madqc pr #543

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ahurta92
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Here is my attempt at creating a design that allows us to build sequences of calculations and calculation paths which a calculation manager manages. Example use cases are in the test_managers.cc code. So far I've created linear response examples but in principle the design can easily be extended to create any mixture of calculations.

ahurta92 and others added 30 commits July 1, 2024 17:50
@ahurta92
Fix the path names
741324c
@ahurta92
quadratic input
a72457d
@ahurta92
rename to mad-dft
a22d89d
@ahurta92
Creating the help and param outputs
a4f8c27
@ahurta92
Rename to response manager
bce2744
@ahurta92
Must run with paramater and runs in root directory
14b8953
@ahurta92
Formating with clang-format
d636354
@ahurta92
Formatting with clang format
f28d86b
@ahurta92
Write out calc paths and clean up input manager
0819d63
@ahurta92
Adjust reading in single file params
a17c6de
@ahurta92
manager parallel and serial test pass
d53d86d
@ahurta92
Orient molecule when reading from json file
1bb1dce
@ahurta92
orient after reading from file
88f2575
@ahurta92
Pass test for running moldft only with json and regular input
7db86a4
@ahurta92
format molecule file
4781267
@ahurta92
Now works with mol json and mixed inputs
e90ea36
@ahurta92
Clean up
3e1d371
@ahurta92
Starting the docs
03fbbb4
@ahurta92
untrack _build
68f4184
@ahurta92
Documentation for MADDFT
0d2692b
@ahurta92
Update documentation
7eca4a0
@ahurta92
More documentation
250187e
@ahurta92
hash output (mol+ground) and fix paths
39a1806
@ahurta92
Reorganize calc paths json
c6940d8
@ahurta92
read in and parse based on type of parameter for json
94a50c2
@ahurta92
formatting
3a2285b
@ahurta92
formatting
4a9cd15
@ahurta92
if quadratic then freq is a combination of freq like Dalton
393627d
@ahurta92
if quadratic then freq is a combination of freq like Dalton
f094b6a
@ahurta92
formatting and getting the num_freq right
5a775ce
@ahurta92
More printing of norms
6727ba4
@ahurta92
more printing for debugging
06db234
@ahurta92
split the printing
5e48dba
@ahurta92
truncate correctly
2bda570
@ahurta92
fix the extra i
42bade1
@ahurta92
printing v and g terms separately
1c5d248
@ahurta92
more printing
45cc119
@ahurta92
ajusting the naming in the printing
3527eac
@ahurta92
Clean up the printing so it's easier to read
e9f9bb0
@ahurta92
Adjust where I am projecting
526468d
@ahurta92
more adjustments
e1e264f
@ahurta92
remove negative from vbx
ebd6ae6
@ahurta92
Now that it works , remove debug statements
2829004
@ahurta92
Use the new version of compute beta_tensor
59a8fae
@ahurta92
Drastically reduce all of the unncessary copies of data
9f6f1a4
@ahurta92
fence everything
b9e22a2
@ahurta92
Fix bug
71e9e87
@ahurta92
now that i don't call set xbc i need to use the index pairs
c8fa35d
@ahurta92
bug
adff705
@ahurta92
whoops i overwrote phiBC instead of writing phiCB
643a500
@ahurta92
fix phiCB
ab67d06
@ahurta92
don't forget i++ !
a01d425
@ahurta92
Don't forget a minus sign!
1684261
@ahurta92
Seperate loop to do all CB and then follow with BC
ffff7cf
@ahurta92
The same i++ bug
180be1c
@ahurta92
move truncate around stuff
2b1661c
@ahurta92
standardize output.json values for each reading into pandas tables
7a4e055
@ahurta92
print out the easier beta output in outputs.json
c9da307
@ahurta92
Remove extra molresopnse directories
76713e7
@ahurta92
Remove outdated documentation
6da6b60
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3 participants
@ahurta92 @fbischoff @robertjharrison