Merge pull request #158 from amcadmus/devel

fix bug of test data

Author: amcadmus

.travis.yml

@@ -90,7 +90,7 @@ jobs:
       after_success:
         - if [[ $TRAVIS_TAG ]]; then python -m twine upload wheelhouse/*; python -m twine upload dist/*.tar.gz;  fi
 before_install:
-  - pip install --upgrade pip
+  #- pip install --upgrade pip
   - pip install --upgrade setuptools
   - pip install tensorflow==$TENSORFLOW_VERSION
 install:

setup.py

@@ -20,7 +20,7 @@
     tf_install_dir = imp.find_module('tensorflow', [site_packages_path])[1]
 
 install_requires=['numpy', 'scipy']
-setup_requires=['setuptools_scm']
+setup_requires=['setuptools_scm', 'scikit-build', 'cmake']
 
 # add cmake as a build requirement if cmake>3.0 is not installed
 try:

source/train/test.py

@@ -6,7 +6,6 @@
 import argparse
 import numpy as np
 
-from deepmd.Data import DataSets
 from deepmd.Data import DeepmdData
 from deepmd import DeepEval
 from deepmd import DeepPot
@@ -35,13 +34,15 @@ def test_ener (args) :
     if args.rand_seed is not None :
         np.random.seed(args.rand_seed % (2**32))
 
-    data = DataSets (args.system, args.set_prefix, shuffle_test = args.shuffle_test)
+    dp = DeepPot(args.model)
+    data = DeepmdData(args.system, args.set_prefix, shuffle_test = args.shuffle_test, type_map = dp.get_type_map())
+
     test_data = data.get_test ()
     numb_test = args.numb_test
     natoms = len(test_data["type"][0])
     nframes = test_data["box"].shape[0]
     numb_test = min(nframes, numb_test)
-    dp = DeepPot(args.model)
+
     coord = test_data["coord"][:numb_test].reshape([numb_test, -1])
     box = test_data["box"][:numb_test]
     atype = test_data["type"][0]