Commits · c5cfa898d7e6e96d3d52a7ee2f1e0c92d608eea5 · OpenDAS / torchani

23 Nov, 2018 1 commit

Added a yaml construct method for Trainer (#144) · c5cfa898

Stefan Doerr authored Nov 23, 2018

* added a yaml construct method for Trainer

* used safe_load

* reformatted the yaml structure to use the same _construct method

* added test for YAML config loader

* added pyyaml dep

c5cfa898

30 Oct, 2018 11 commits
- Test non-rectangular PBC (#139) · cf192be4
  Gao, Xiang authored Oct 30, 2018
  
  cf192be4
- Set timeout for CI builds, increase print freq for ase example (#138) · d8168e7e
  Gao, Xiang authored Oct 30, 2018
```
Set timeout for CI builds, increase print freq for ase example
```
  d8168e7e
- Code quality improvements (#137) · 63cae6a0
  Gao, Xiang authored Oct 30, 2018
  
  63cae6a0
- Fix azure build, part 2 (#136) · 45252be6
  Gao, Xiang authored Oct 30, 2018
  
  45252be6
- Make azure work, step 1 (#135) · 36457f2e
  Gao, Xiang authored Oct 30, 2018
  
  36457f2e
- [ImgBot] Optimize images (#132) · 6008dd3c
  imgbot[bot] authored Oct 30, 2018
  
  6008dd3c
- Improve according to codefactor.io (#130) · c7f549f4
  Gao, Xiang authored Oct 30, 2018
  
  c7f549f4
- Setup azure pipeline (#134) · 9719edb1
  Gao, Xiang authored Oct 30, 2018
  
  9719edb1
- Init azure pipeline (#133) · b5af82f8
  Gao, Xiang authored Oct 29, 2018
  
  b5af82f8
- Add test coverage (#129) · ed1c69df
  Gao, Xiang authored Oct 29, 2018
  
  ed1c69df
- Test boundary see each other (#128) · 12c846d2
  Gao, Xiang authored Oct 29, 2018
  
  12c846d2
29 Oct, 2018 2 commits
- Add minimization, and choose better parameter for dynamics for the ASE example (#127) · c9fe05f9
  Gao, Xiang authored Oct 29, 2018
  
  c9fe05f9
- More test for ASE (#125) · 69168662
  Gao, Xiang authored Oct 29, 2018
  
  69168662
28 Oct, 2018 2 commits
- ASE examples (#122) · 06cd86db
  Gao, Xiang authored Oct 28, 2018
  
  06cd86db
- Fix autograd for ASE calculator (#123) · 76646a9c
  Gao, Xiang authored Oct 28, 2018
  
  76646a9c
27 Oct, 2018 2 commits
- ASE calculator (#121) · f9db30c3
  Gao, Xiang authored Oct 27, 2018
  
  f9db30c3
- ASE neighborlist computer (#120) · 84fc8d80
  Gao, Xiang authored Oct 26, 2018
  
  84fc8d80
26 Oct, 2018 1 commit
- Separate out neighborlist computer (#119) · 7c253794
  Gao, Xiang authored Oct 26, 2018
  
  7c253794
06 Oct, 2018 2 commits
- Misc improvements (#117) · 39137175
  Gao, Xiang authored Oct 05, 2018
  
  39137175
- conda update pytorch-nightly -c pytorch (#111) · e4fe2a5c
  Richard Xue authored Oct 05, 2018
  
  e4fe2a5c
05 Oct, 2018 1 commit
- Allow parsing negative values (#114) · 493d4a87
  Gao, Xiang authored Oct 05, 2018
  
  493d4a87
26 Sep, 2018 5 commits
- Dummy file to fix pkg_resources.resource_filename of network prefix · 557a79db
  Xiang Gao authored Sep 26, 2018
  
  557a79db
- Change install instruction to use PyPI · b334bc5b
  Xiang Gao authored Sep 26, 2018
  
  b334bc5b
- display logo · 074b3b38
  Xiang Gao authored Sep 26, 2018
  
  074b3b38
- Changes for publicity, step 1, license, logo, and CI (#100) · 7e107a73
  Gao, Xiang authored Sep 26, 2018
  
  7e107a73
- pytorch-nightly install (#99) · e6a3e044
  Richard Xue authored Sep 26, 2018
  
  e6a3e044
21 Sep, 2018 1 commit
- Allow neurochem-test.py to compare with TorchANI checkpoint file (#97) · 8203102c
  Gao, Xiang authored Sep 20, 2018
  
  8203102c
19 Sep, 2018 1 commit
- typo ensemble (#96) · 00e135ad
  Richard Xue authored Sep 19, 2018
  
  00e135ad
11 Sep, 2018 2 commits
- Allow manually specifying checkpoint filename (#95) · 8f1cb0c7
  Gao, Xiang authored Sep 11, 2018
  
  8f1cb0c7
- Allow aev cache in command line (#94) · 615f8144
  Gao, Xiang authored Sep 11, 2018
  
  615f8144
09 Sep, 2018 1 commit
- Make AEVCacheLoader a Dataset (#93) · 7c597a39
  Gao, Xiang authored Sep 09, 2018
  
  7c597a39
06 Sep, 2018 4 commits
- clean up flatten in tutorials, make neurochem trainer support aev caching (#92) · 83107add
  Gao, Xiang authored Sep 06, 2018
  
  83107add
- Git rid of multiprocessing (#91) · e69e59a4
  Gao, Xiang authored Sep 06, 2018
  
  e69e59a4
- Make Container able to handle aev cache, add benchmark for aev cache (#90) · 51cab350
  Gao, Xiang authored Sep 06, 2018
  
  51cab350
- AEV Cache, part2 (#89) · b546adb8
  Gao, Xiang authored Sep 06, 2018
  
  b546adb8
04 Sep, 2018 2 commits
- Support caching AEVs into disk (#88) · bfc04ac8
  Gao, Xiang authored Sep 04, 2018
  
  bfc04ac8
- Add tutorials (#86) · c059adbf
  Gao, Xiang authored Sep 04, 2018
  
  c059adbf
03 Sep, 2018 1 commit
- dependencies for sphinx (#87) · b4bb2393
  Gao, Xiang authored Sep 03, 2018
  
  b4bb2393
02 Sep, 2018 1 commit
- Document cache_aev (#84) · af50a84f
  Gao, Xiang authored Sep 02, 2018
  
  af50a84f