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Mergev2 merge data nequip refactoring into main #61

Merged
merged 97 commits into from
Feb 2, 2024
Merged

Mergev2 merge data nequip refactoring into main #61

merged 97 commits into from
Feb 2, 2024

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floatingCatty
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@floatingCatty floatingCatty commented Feb 2, 2024 •
edited by QG-phy
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  1. Add graph data structure from NequIP, adapt to generalize edge feature/ eigenvalues/ kpoints data Fix Refactoring the data module #11
  2. Refactoring the Neural Network with Graph Operations, support E3 and conventional Graph Neural Network Construction. to support E3-Hamiltonian Fitting Modules. Fix Add E3NN represent Hamiltonian  #62
  3. Implementing e3 hamiltonian constructor module and its interfaces with SKTB rotation. Fix Change the rotation of SK transform into rotation of e3 group #40
  4. Implementing indexmap for e3 module, which is for later usage.
  5. refator train test and run commands. Fix refactor dptb test command  #27

@floatingCatty
add data
baf3d20
@floatingCatty
adapt data and nn module of nequip into deeptb
7a000ca
@floatingCatty
just modify some imports
a3b6525
@floatingCatty
Merge branch 'main' of github.com:deepmodeling/DeePTB into data_nequip
32a11fb
@floatingCatty
update torch-geometry
ff8f325
@floatingCatty
add kpoint eigenvalue support
9df08f8
@floatingCatty
add support for nested tensor
20edbd2
@floatingCatty
update
d65a115
@floatingCatty
update data and add batchlize hamiltonian
1c969e9
@floatingCatty
update se3 rotation
94dda6c
@floatingCatty
update test
21771e4
@floatingCatty
Merge branch 'main' of github.com:deepmodeling/DeePTB into data_nequip
7e69899
@floatingCatty
update
ba7e83f
@floatingCatty
debug e3
2854864
@floatingCatty
update hamileig
9f3fbf9
@floatingCatty
Merge branch 'main' of github.com:deepmodeling/DeePTB into data_nequip
0dfdd5d
@floatingCatty
delete nequip nn and write our own based on PyG
2379217
@floatingCatty
update nn
775dac6
@floatingCatty
nn refactor, write hamiltonian and hop function
78534e8
@floatingCatty
update sk hamiltonian and onsite function
40231a3
@floatingCatty
refactor sktb and add register for descriptor
ed22f3e
@floatingCatty
update param prototype and dptb
feea761
@floatingCatty
refactor index mapping to data transform
a13e8f1
@floatingCatty
debug sktb and e3tb module
26afa52
@floatingCatty
finish debuging sk and e3
c6b3b2e
@floatingCatty
update data interfaces
f9f1ed5
@floatingCatty
update r2k and transform
6dda4fd
@floatingCatty
remove dash line in file names
aa8710f
@floatingCatty
fnishied debugging deeptb module
5acd67d
@floatingCatty
finish debugging hr2hk
07c0a3c
floatingCatty and others added 23 commits January 5, 2024 18:45
@floatingCatty
update e3 descriptor and OrbitalMapper
1b95c32
@floatingCatty
Merge branch 'data_nequip' of github.com:floatingCatty/DeePTB into da…
4e2ead2 
…ta_nequip
@SharpLonde
Bug fix in reading trajectory data (#15)
398139a
@floatingCatty
add comment and complete eig loss
a17871c
@floatingCatty
update new embedding and dependencies
2023be5
@SharpLonde
New version of E3statistics (#17)
1ea8ef4 
* new version of `E3statistics` function added in DefaultDataset.

* fix bug in dealing with scalars in `E3statistics`

* add "decay" option in E3statistics to return edge length dependence

* fix bug in getting rmes when doing stat & update argcheck
@floatingCatty
adding statistics initialization
2d0da97
@floatingCatty
debug nnsk batchlization and eigenvalues loading
dfb14fd
@floatingCatty
debug nnsk
f79e637
@floatingCatty
optimizing saving best checkpoint
ab62be9
@QG-phy
Pr/44 (#19)
62d7db0 
* add comments QG

* add comment QG
@floatingCatty
debug nnsk add orbital and strain
73558bc
@floatingCatty
Merge branch 'data_nequip' of https://github.com/floatingCatty/DeePTB …
a9e3685 
…into data_nequip
@SharpLonde
update .npy files loading procedure in DefaultDataset (#18)
3e07ce2
@floatingCatty
optimizing init and restart param loading
bb2f435
@floatingCatty
Merge branch 'data_nequip' of https://github.com/floatingCatty/DeePTB …
c7b9d51 
…into data_nequip
@floatingCatty
update nnsk push thr
6c7dbb0
@floatingCatty
update mix model param and deeptb sktb param
e4ff19f
@SharpLonde
BUG FIX in loading kpoints.npy files with ndim==3 (#20)
c4b586e 
* bug fix in loading `kpoints.npy` files with `ndim==3`

* added tests for nnsk training

* main program for test_train
@floatingCatty
refactor test
e3563f9
@floatingCatty
update nrl
deebcb6
@floatingCatty
Merge branch 'merge_v2' into main
a16c699
@floatingCatty
denote run
859e253
@QG-phy QG-phy added the Feature Request New feature or request label Feb 2, 2024
@QG-phy QG-phy merged commit 7377d96 into deepmodeling:main Feb 2, 2024
1 check failed
@floatingCatty floatingCatty deleted the mergev2 branch March 28, 2024 10:51
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