Commits · faebfffa31cb8b1d347b9ac8e24edec2db1c417d · OpenDAS / torchani

16 Dec, 2018 3 commits
- Only trigger builds on master (#156) · faebfffa
  Gao, Xiang authored Dec 16, 2018
  
  faebfffa
- Make docs deploy work (#155) · 6dba0bee
  Gao, Xiang authored Dec 16, 2018
  
  6dba0bee
- Azure deploy github pages, initial step (#154) · dded5be0
  Gao, Xiang authored Dec 16, 2018
  
  dded5be0
12 Dec, 2018 4 commits
- Test on structural optimization (#153) · 7a3961ea
  Gao, Xiang authored Dec 12, 2018
  
  7a3961ea
- Remove MaxAE from TorchANI (#150) · 4eb539e7
  Gao, Xiang authored Dec 12, 2018
  
  4eb539e7
- Add 3D structures downloaded from NIST to unit test set (#146) · 2cc64cb7
  Gao, Xiang authored Dec 12, 2018
  
  2cc64cb7
- Automatic versioning (#152) · 91cec854
  Gao, Xiang authored Dec 12, 2018
  
  91cec854
11 Dec, 2018 2 commits
- Use ignite.contrib.handlers.ProgressBar (#151) · f73d8ae1
  Gao, Xiang authored Dec 11, 2018
  
  f73d8ae1
- Add LGTM status (#147) · fa852d5d
  Gao, Xiang authored Dec 11, 2018
  
  fa852d5d
09 Dec, 2018 1 commit
- Add dependency of pytorch and ignite back (#145) · 8bc1f96a
  Gao, Xiang authored Dec 09, 2018
```
* fix lfs

* dependency on  pytorch-ignite-nightly
```
  8bc1f96a
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 1 commit
- Allow manually specifying checkpoint filename (#95) · 8f1cb0c7
  Gao, Xiang authored Sep 11, 2018
  
  8f1cb0c7