Add dependency of pytorch and ignite back (#145)

* fix lfs

* dependency on  pytorch-ignite-nightly

azure/install_dependencies.sh

@@ -3,4 +3,3 @@
 python -m pip install --upgrade pip
 pip install torch_nightly -f https://download.pytorch.org/whl/nightly/cpu/torch_nightly.html
 pip install tqdm ase tensorboardX pyyaml
-pip install pytorch-ignite --no-deps

setup.py

@@ -11,8 +11,8 @@
     'packages': find_packages(),
     'include_package_data': True,
     'install_requires': [
-        # 'torch-nightly',
-        # 'pytorch-ignite',
+        'torch-nightly',
+        'pytorch-ignite-nightly',
         'lark-parser',
         'h5py',
     ],

tests/test_data/inputtrain.yaml

@@ -1,106 +1,3 @@
-# InputFile for Force Prediction Network
-sflparamsfile: 'rHCNO-5.2R_16-3.5A_a4-8.params'
-ntwkStoreDir: 'networks/'
-atomEnergyFile: 'sae_linfit.dat'
-nmax: 0 # Maximum number of iterations (0 = inf)
-tolr: 1 # Tolerance - early stopping
-emult: 0.1 # Multiplier by eta after tol switch
-eta: 0.001 # Eta -- Learning rate
-tcrit: 1.0E-5 # Eta termination criterion
-tmax: 0 # Maximum time (0 = inf)
-tbtchsz: 2560
-vbtchsz: 2560
-gpuid: 0
-ntwshr: 0
-nkde: 2
-energy: 1
-force: 0
-fmult: 0.0
-pbc: 0
-cmult: 0.001
-runtype: 'ANNP_CREATE_HDNN_AND_TRAIN' # Create and train a HDN network
-
-network_setup:
-  inputsize: 384
-  atom_net:
-    H:
-      - nodes: 160
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.0001
-      - nodes: 128
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.00001
-      - nodes: 96
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.000001
-      - nodes: 1
-        activation: 6
-        type: 0
-    C:
-      - nodes: 144
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.0001
-      - nodes: 112
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.00001
-      - nodes: 96
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.000001
-      - nodes: 1
-        activation: 6
-        type: 0
-    N:
-      - nodes: 128
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.0001
-      - nodes: 112
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.00001
-      - nodes: 96
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.000001
-      - nodes: 1
-        activation: 6
-        type: 0
-    O:
-      - nodes: 128
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.0001
-      - nodes: 112
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.00001
-      - nodes: 96
-        activation: 9
-        type: 0
-        # l2norm: 1
-        # l2valu: 0.000001
-      - nodes: 1
-        activation: 6
-        type: 0
-
-adptlrn: 'OFF' # Adaptive learning (OFF,RMSPROP)
-decrate: 0.9 # Decay rate of RMSPROP
-moment: 'ADAM' #  Turn on momentum or nesterov momentum (OFF,CNSTTEMP,TMANNEAL,REGULAR,NESTEROV)
-mu: 0.99 # Mu factor for momentum
+version https://git-lfs.github.com/spec/v1
+oid sha256:ec7b55bc6d97fafae351c03201ff3d2a7f23eae3d3f506dda60731a2f3e1c051
+size 2310