Code

Local spahm#21

Code

Merged

briling merged 106 commits intomasterlcmd-epfl/Q-stack:masterfrom local-spahmlcmd-epfl/Q-stack:local-spahmCopy head branch name to clipboardApr 12, 2024

+2,123-4

Commits

Commits on Dec 21, 2022

• [spahm-rho] code

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  1bd3c96

• [spahm-rho] rename basis

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  f3f1fd6

• [spahm-rho] split by molecules

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  914b610

• [spahm-rho] custom basis directory

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  e581dc7

• [spahm-rho] use only fns with m=0

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  4b8f736

• [spahm-rho] save and load guesses

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  8f6b3a9

• [spahm-rho] FIX remove extra zeros

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  69dee71

• [spahm-rho] split elements script

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  0baea0b

• [spahm-rho] use qstack

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  9e4bc38

• [spahm-rho] Rearrange files

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  41fcbf3

• [spahm-rho] use qstack

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  ccccaf6

• [spahm-rho] Cleanup

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  156eb0c

• [spahm-rho] Yannick's code

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  1554bb3

• [spahm-rho] Remove unused code

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  f1a4e2c

• [spahm-rho] Remove duplicate code

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  b561aa6

• [spahm-rho] More refactoring

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  dec6d38

• [spahm-rho] Initial commit

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  4d28689

• [spahm-rho] Short and long Lowdin models

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  b77e3b5

• [spahm-rho] Fix a bug in the Lowdin

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  ca5ee56

• [spahm-rho] Refactoring

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  ff74393

• [spahm-rho] Add more models

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  d3393ca

• [spahm-rho] Change the merging script

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  f1dd82d

• [spahm-rho] Check rotational invariance for A

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  bad1aa7

• [spahm-rho] fixup 134c947

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  b9a7a91

• [spahm-rho] Add open-shell mod

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  95dd42a

• [spahm-rho] printlevel

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  b5272f4

• [spahm-rho] dmbb in a separate module

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  38f5393

• [spahm-rho] fixup

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  79e7ef4

• [spahm-rho] use b99f375 for dmba

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  174c00a

• [spahm-rho] fixup 2341d30

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  fc112fd

• [spahm-rho] SLATM wrapper from Yannick

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  f627104

• [spahm-rho] Refactor 2e49b48

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  5d2dca2

• [spahm-rho] Minor fixes

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  97410c5

• [spahm-rho] Suppl tools

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  29e0c9d

• [spahm-rho] New features in DMBB

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  a749f1c

• [spahm-rho] Import fix

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  aaede3c

• [spahm-rho] loop over omod for atoms

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  f93c43e

• [spahm-rho] Implemented MR2021

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  5e7b94d

• [spahm-rho] split_elements

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  8caa3a2

• [spahm-rho] repr_for_bond in a separate function

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  1cc4500

• [spahm-rho] script to compute spahm(b) for a list of bonds

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  7c7f874

• [spahm-rho] starter script for global kernel generation

  

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  88bb9e0

• [spahm-rho] finish implementaiton for average global kernel.; TODO: try hyperparam. search

  

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  37e7b5e

• [spahm-rho] script to get global kernels (average only for now); TODO: integrate to Qstack

  

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  b706ee3

• [spahm-rho] script to regress global properties

  

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  34e3373

• [spahm-rho] data for atomic local SPAHM representations (water)

  

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  3b4c06e

• [spahm-rho] modified script to geneerate test-representations

  

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  c5fe2d6

• [spahm-rho] create function for atomic local SPAHM representation generation; adapted script; TODO: push to Q-Stack

  

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  3e68545

• [spahm-rho] changed folder name

  

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  b1e9670

• [spahm-rho] renamed script

  

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  f4a0dfa

• [spahm-rho] commented script for Matthieu

  

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  0c51c80

• [spahm-rho] A better way to load the aux basis

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  25fee55

• [spahm-rho] implemented script for feature-vector conversion between atomic species sets

  

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  448a6dc

• cleanup

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  a43eec4

Commits on Dec 22, 2022

• Tests for atomic SPAHM

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  c33d430

• Cleanup

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  8e3ae49

• Fix init

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  18ac55c

• Refactoring (atom)

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  5999345

• Refactoring (bond)

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  990e09f

• Refactoring

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  7ad2d38

Commits on Jan 25, 2023

• Add some optimized bases

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  49f1e27

Commits on Jan 27, 2023

• completed bond-basis with Si, S, and Cl

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  81313dd

• Merge branch 'local-spahm' of github.com:lcmd-epfl/Q-stack into local-spahm

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  fae2dc0

• Merge omods for atom representation

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  c2d37ec

Commits on Jan 30, 2023

• Fix alpha/beta merging for bond

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  c98ac17

Commits on Jan 31, 2023

• Merge branch 'master' into local-spahm

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  64944d7

• Merge branch 'master' into local-spahm

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  8f78eec

Commits on Feb 2, 2023

• added unit-conversion option (native pyscf)

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  6f0d370

• added units argument and spin-handling

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  7c45c32

• fixed import

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  198f9ff

• added output-name argument

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  0f6edf4

• added return variables time

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  c986b38

• merged remote and local with minor fixes

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  c99d4c6

Commits on Feb 4, 2023

• added math module to __init__

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  8a3bc4e

• fixed relative import

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  13e20cd

• fixed output name and parameter

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  d986f74

• fixed output filename and addapted for single structure representation

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  9b8bdab

Commits on Feb 6, 2023

• Write and load atom pairs for bond computation

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  ddd5eff

Commits on Feb 15, 2023

• Merge branch 'master' into local-spahm

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  f5d5dc6

Commits on Feb 16, 2023

• created function wrapper with parrallelization

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  375c933

• Merge branch 'local-spahm' of github.com:lcmd-epfl/Q-stack into local-spahm

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  fee4412

Commits on Mar 1, 2023

• fixed loading of the pair-file

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  9687da1

• added representation converter (bond and atom) for import

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  2a8519a

Commits on Mar 19, 2023

• Update repr for one bond

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  4f3872d

• Default filename for bond representation

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  2a2ac9c

Commits on Apr 3, 2023

• fixed spin parameter for open-shell like treatment

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  4990c23

• added units parameter (Bohr or Ansgtrom)

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  c9e53ac

• align atom-types options added for local rep

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  b9a2829

• created loading function for lists and single file based approaches

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  41f3c49

• merged units parameter with remote

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  d9f2fcf

Commits on Apr 4, 2023

• fixed array shape when importing non-local reps

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  ddf99af

• fixed spin-argument condifition and added parifile argument

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  ea6b180

• add init

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  654ed83

• add C std to setup.py

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  0ac8287

• Merge pull request #12 from briling/fix-import

  Show description for 3a2d5c3
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  3a2d5c3

• Don't load unused bases @ bond for one

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  558da6b

• Fix installation?

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  72919a4

• Fix installation

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  6bb8c6c

Commits on Apr 17, 2023

• Merge branch 'master' into local-spahm

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  b97342b

Commits on Sep 7, 2023

• Improve help

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  fd1192c

• Make a get_repr() function and fix a bug with the xc argument

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  3e0ec77

• Fix spahm-b for selected bonds

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  ee99262

Commits on Apr 10, 2024

• Merge branch 'master' into local-spahm

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  01798cf

Commits on Apr 12, 2024

• added test for spahm-b (water)

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  77860d1

• revert to previous decorator and created new one with returned time-values

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  cb92399

• cleanup

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  c052b48