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Lyuda jan6 #20

Merged
merged 35 commits into from
Jan 7, 2025
Merged

Lyuda jan6 #20

merged 35 commits into from
Jan 7, 2025

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slipchenko
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  • Integration with LibTorch
  • switch from make to cmake

osu1191 and others added 30 commits July 10, 2024 03:51
@osu1191
updating skp's torch_branch
9b63a2c
@osu1191
edited the optimization code
829cae9
@osu1191
added module list
9af610a
@osu1191
removing unwanted files
6cc9c4a
@osu1191
getting rid of torch warnings
479686e
@osu1191
no more warnings
d23111d
@osu1191
added torch_nn variable for choice of model potential
d7e1d3b
@osu1191
debugging... issues in opt_step routine in libopt/
c49287d
@osu1191
debugging and verbose
ad82349
@osu1191
editing comments for better understanding
643d2f3
@osu1191
atom_types fixed, extra calling of torch headers commented out
3214bda
@osu1191
added setup.sh for environmental variables
f8168b4
@osu1191
added new_README for installation help
8ba1393
@osu1191
working on single loading of TorchANI NNPs
23b9352
@osu1191
parity with lyuda_torch
0b04b30
@osu1191
added aev.pt and spec_elpot
91475bb
@osu1191
removed global_state part
688bdaf
@osu1191
added custom path options
91494ec
@osu1191
added custom path options
7f71ba0
@osu1191
added enable_elpot switch to turn off e_elec and e_qq for custom models
1765e0d
@osu1191
removed duplicate files
7d668fd
@osu1191
switched on OpenMP option in cmake
c8b361f
@osu1191
auto + backprop
76a3490
@osu1191
added torch_switch option for compilation
afa7d53
@osu1191
parity with lyuda_Oct20
3ba978b
@osu1191
parity with lyuda_Oct20
19a1fee
@osu1191
fixed autograd and back prop issues
4f780ea
@osu1191
cleaning up test files
4f4fad2
@slipchenko
updated torch work
ead383c
@slipchenko
small changes in test jobs and printouts
2b54379
@slipchenko slipchenko merged commit c7377d7 into master Jan 7, 2025
0 of 6 checks passed
@slipchenko slipchenko deleted the lyuda_Jan6 branch January 7, 2025 02:18
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2 participants
@slipchenko @osu1191