Merge pull request #10 from deepmodeling/devel

devel update

Author: denghuilu

.travis.yml

@@ -65,12 +65,12 @@ matrix:
       env:
       - CC=gcc-5
       - CXX=g++-5
-      - TENSORFLOW_VERSION=2.0
+      - TENSORFLOW_VERSION=2.1
     - python: 3.7
       env:
       - CC=gcc-8
       - CXX=g++-8
-      - TENSORFLOW_VERSION=2.0
+      - TENSORFLOW_VERSION=2.1
 before_install:
   - pip install --upgrade pip
   - pip install --upgrade setuptools

source/train/Data.py

@@ -157,7 +157,10 @@ def get_numb_set (self) :
 
     def get_numb_batch (self, batch_size, set_idx) :
         data = self._load_set(self.train_dirs[set_idx])
-        return data["coord"].shape[0] // batch_size
+        ret = data["coord"].shape[0] // batch_size
+        if ret == 0:
+            ret = 1
+        return ret
 
     def get_sys_numb_batch (self, batch_size) :
         ret = 0

source/train/DataSystem.py

@@ -2,6 +2,7 @@
 
 import os, sys
 import collections
+import warnings
 import numpy as np
 
 module_path = os.path.dirname(os.path.realpath(__file__)) + "/"
@@ -76,12 +77,12 @@ def __init__ (self,
         for ii in range(self.nsystems) :
             chk_ret = self.data_systems[ii].check_batch_size(self.batch_size[ii])
             if chk_ret is not None :
-                raise RuntimeError ("system %s required batch size %d is larger than the size %d of the dataset %s" % \
-                                    (self.system_dirs[ii], self.batch_size[ii], chk_ret[1], chk_ret[0]))
+                warnings.warn("system %s required batch size is larger than the size of the dataset %s (%d > %d)" % \
+                              (self.system_dirs[ii], chk_ret[0], self.batch_size[ii], chk_ret[1]))
             chk_ret = self.data_systems[ii].check_test_size(test_size)
             if chk_ret is not None :
-                print("WARNNING: system %s required test size %d is larger than the size %d of the dataset %s" % \
-                      (self.system_dirs[ii], test_size, chk_ret[1], chk_ret[0]))
+                warnings.warn("system %s required test size is larger than the size of the dataset %s (%d > %d)" % \
+                              (self.system_dirs[ii], chk_ret[0], test_size, chk_ret[1]))
 
         # print summary
         if run_opt is not None: