codefresh.yml 1.07 KB
Newer Older
Gao, Xiang's avatar
Gao, Xiang committed
1
2
3
version: '1.0'

steps:
4
5

  BuildTorchANI:
Gao, Xiang's avatar
Gao, Xiang committed
6
7
    type: build
    description: Build TorchANI
8
    image_name: torchani
Gao, Xiang's avatar
Gao, Xiang committed
9
10
    dockerfile: Dockerfile
    tag: latest
11
12
13

  CodeStyle:
    image: '${{BuildTorchANI}}'
Gao, Xiang's avatar
Gao, Xiang committed
14
    commands:
15
      - flake8
16
17
18
19

  UnitTests:
    image: '${{BuildTorchANI}}'
    commands:
20
      - find . -name '*.pyc' -delete
Gao, Xiang's avatar
Gao, Xiang committed
21
      - python setup.py nosetests
22
      # - python2 setup.py test
Gao, Xiang's avatar
Gao, Xiang committed
23
      - codecov
24

Gao, Xiang's avatar
Gao, Xiang committed
25
  Tools:
26
27
    image: '${{BuildTorchANI}}'
    commands:
28
      - rm -rf *.pt
Gao, Xiang's avatar
Gao, Xiang committed
29
30
31
      - python tools/training-benchmark.py ./dataset/ani_gdb_s01.h5
      - python tools/neurochem-test.py ./dataset/ani_gdb_s01.h5
      - python tools/inference-benchmark.py --tqdm ./xyz_files/CH4-5.xyz
Gao, Xiang's avatar
Gao, Xiang committed
32
33
34
35
36

  ModuleMain:
    image: '${{BuildTorchANI}}'
    commands:
      - rm -rf *.pt
Gao, Xiang's avatar
Gao, Xiang committed
37
38
      - python -m torchani.neurochem.trainer --tqdm tests/test_data/inputtrain.ipt  dataset/ani_gdb_s01.h5 dataset/ani_gdb_s01.h5
      - python -m torchani.data.cache_aev tmp dataset/ani_gdb_s01.h5 256
Gao, Xiang's avatar
Gao, Xiang committed
39
40
41
42

  Docs:
    image: '${{BuildTorchANI}}'
    commands:
Gao, Xiang's avatar
Gao, Xiang committed
43
      - find . -name '*.pt' -delete
Gao, Xiang's avatar
Gao, Xiang committed
44
      - sphinx-build docs build