Commits · a5bad5c1d32dc00326fb0b72a9cecaaf3577d5cb · OpenDAS / torchani

03 Jun, 2020 1 commit

Allow easily loading individual models (#476) · a5bad5c1

Ignacio Pickering authored Jun 02, 2020

* Allow easily loading individual models

* Hopefully make the tests a tiny bit faster by not loading the whole network each time

a5bad5c1

21 Mar, 2020 1 commit

Remove everything about chunking (#432) · 6b058c6e

Gao, Xiang authored Mar 21, 2020

* Remove everything about chunking

* aev.py

* neurochem trainer

* training-benchmark-nsys-profile.py

* fix eval

* training-benchmark.py

* nnp_training.py

* flake8

* nnp_training_force.py

* fix dtype of species

* fix

* flake8

* requires_grad_

* git ignore

* fix

* original

* fix

* fix

* fix

* fix

* save

* save

* save

* save

* save

* save

* save

* save

* save

* collate

* fix

* save

* fix

* save

* save

* fix

* save

* fix

* fix

* no len

* float

* save

* save

* save

* save

* save

* save

* save

* save

* save

* fix

* save

* save

* save

* save

* fix

* fix

* fix

* fix mypy

* don't remove outliers

* save

* save

* save

* fix

* flake8

* save

* fix

* flake8

* docs

* more docs

* fix test_data

* remove test_data_new

* fix

6b058c6e

09 Oct, 2019 1 commit

[JIT] Add TorchScript Compatibility for ANIModel and Ensemble (#307) · a1adceb0

Farhad Ramezanghorbani authored Oct 09, 2019

* add test for scripted ensemble

* use torchani.nn.Sequential

* change OrderedDict to module list

* fix

* fix nn.py

* try more fix

* try

* more

* more

* fix more

* rename

* bring ensemble back

* make ANIModel iterable

a1adceb0

23 Sep, 2019 1 commit

Reduce test latency (#319) · f9b074ce

Gao, Xiang authored Sep 23, 2019

* Move unittest check to GitHub Actions

Tests are parallelized

* Delete tests.yml

* Update setup.py

* Create test_requirements.txt

* Update unittest.yml

* Update unittest.yml

* Update README.md

* Delete install_dependencies.sh

* Delete install_dependencies_python2.sh

* Update unittest.yml

* split

* split

* fix

* fix

* -v

* more

* more

* fix

* fix

* flake8

* transform

* reduce testBenzeneMD

* version

* reduce number of epoches

* further reduce time

* Update docs.yml

f9b074ce

22 Sep, 2019 1 commit
- Use a modified Sequential class with type annotation (#308) · 465faa00
  Farhad Ramezanghorbani authored Sep 22, 2019
  
  465faa00
07 Sep, 2019 1 commit
- [JIT] Add TorchScript Compatibility for EnergyShifter (#306) · 379d2b33
  Farhad Ramezanghorbani authored Sep 07, 2019
```
* enable EnergyShifter scripting

* fix

* fix
```
  379d2b33
06 Sep, 2019 1 commit

[JIT] Add TorchScript compatibility for AEVComputer (#303) · f2170e24

Farhad Ramezanghorbani authored Sep 06, 2019

* make aev,model compatible with jit

* add type annotation to nn

* flake8 fix

* refactor AEVComputer

* fix doc

* an example with padding

* use Optional type instead of padding

* fix

* fix

* make pbc and cell keyword arguments in test_aev

* fix

* make pbc and cell keyword arguments in ase

* fix

* fix

* fix dtype

* fix

* aev_computer dtype to double

* change test files to have aev_computer with keyword argument

* fix JIT types

* add TestAEVJIT

* fix LGTM alerts

* fix TestAEVJIT

* Update aev.py

workaround for dtype in `torch.arange`

* More arange bugs

* Even more arange

* fix LGTM alert

f2170e24

14 Jun, 2019 1 commit
- Reformat the BuiltinModels and Builtins API to make them simpler and clearer (#252) · cecaf992
  Ignacio Pickering authored Jun 14, 2019
  
  cecaf992
25 May, 2019 1 commit
- Modify dataset API to allow atomic properties (#231) · 2ec2fb6d
  Gao, Xiang authored May 24, 2019
  
  2ec2fb6d
14 May, 2019 1 commit
- Fix benzene PBC MD test (#219) · 54ab56ee
  Gao, Xiang authored May 14, 2019
  
  54ab56ee
24 Apr, 2019 1 commit
- Add Benzene and Tripeptide MD trajectory to unit test (#213) · ba02a674
  Gao, Xiang authored Apr 23, 2019
  
  ba02a674
06 Apr, 2019 1 commit
- Completely rewrite AEVComputer (#197) · 35531421
  Gao, Xiang authored Apr 06, 2019
  
  35531421
12 Dec, 2018 1 commit
- Add 3D structures downloaded from NIST to unit test set (#146) · 2cc64cb7
  Gao, Xiang authored Dec 12, 2018
  
  2cc64cb7
28 Oct, 2018 1 commit
- Fix autograd for ASE calculator (#123) · 76646a9c
  Gao, Xiang authored Oct 28, 2018
  
  76646a9c
06 Sep, 2018 1 commit
- Make Container able to handle aev cache, add benchmark for aev cache (#90) · 51cab350
  Gao, Xiang authored Sep 06, 2018
  
  51cab350
31 Aug, 2018 1 commit
- command line tool to precompute aevs (#83) · 83248cf1
  Gao, Xiang authored Aug 31, 2018
  
  83248cf1
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f
22 Aug, 2018 1 commit
- Some API improvements (#73) · ce21d224
  Gao, Xiang authored Aug 21, 2018
  
  ce21d224
21 Aug, 2018 1 commit
- Refactor codes to put neurochem related codes together (#72) · f146feca
  Gao, Xiang authored Aug 21, 2018
  
  f146feca
13 Aug, 2018 1 commit
- Modify training related APIs to batch the whole data by padding (#63) · 50fb6cdb
  Gao, Xiang authored Aug 13, 2018
  
  50fb6cdb
11 Aug, 2018 1 commit
- Support batching non isomers in models and aev computer (#62) · b7cab4f1
  Gao, Xiang authored Aug 11, 2018
  
  b7cab4f1
08 Aug, 2018 1 commit
- fix sort_by_species (#57) · 5bb66915
  Gao, Xiang authored Aug 07, 2018
  
  5bb66915
03 Aug, 2018 2 commits
- improve energy shifter (#52) · 73e447f0
  Gao, Xiang authored Aug 03, 2018
  
  73e447f0
- merge Container and BatchModel to provide richer information in output (#50) · 84439caf
  Gao, Xiang authored Aug 03, 2018
  
  84439caf
02 Aug, 2018 1 commit
- remove explicit device and dtype (#44) · d3ae0788
  Gao, Xiang authored Aug 02, 2018
  
  d3ae0788
31 Jul, 2018 1 commit
- completely decouple aev computer and neural networks (#40) · e2e740d0
  Gao, Xiang authored Jul 31, 2018
  
  e2e740d0
24 Jul, 2018 1 commit
- Delete nn.py and create torchani.models to support rich types of models (#26) · 194e88ff
  Gao, Xiang authored Jul 24, 2018
  
  194e88ff
22 Jul, 2018 1 commit
- add style check to unit test (#12) · 87c4184a
  Gao, Xiang authored Jul 22, 2018
  
  87c4184a
21 Jul, 2018 1 commit
- rewrite unittests to completely remove dependency on NeuroChem (#2) · 83031ce1
  Gao, Xiang authored Jul 21, 2018
```
rewrite unittests to completely remove dependency on NeuroChem
```
  83031ce1