Merge pull request #165 from leeping/evaluator_test

Use gradient evaluation for Evaluator test

.travis.yml

@@ -76,7 +76,8 @@ install:
 
   # If were using python 3.6 or higher and we're decrypting an OE key, install OFF toolkit and
   # OETK (there aren't OFFTK packages for python<3.6)
-  - if [ ${PYTHON_VER} != "2.7" ] && [ ${PYTHON_VER} != "3.5" ] && [ "$TRAVIS_SECURE_ENV_VARS" == true ] ; then conda install --yes -c omnia -c openeye openforcefield openeye-toolkits propertyestimator; fi
+  - if [ ${PYTHON_VER} != "2.7" ] && [ ${PYTHON_VER} != "3.5" ] && [ "$TRAVIS_SECURE_ENV_VARS" == true ] ; then conda install --yes -c omnia -c openeye openforcefield openeye-toolkits; fi
+  - if [ ${PYTHON_VER} != "2.7" ] && [ ${PYTHON_VER} != "3.5" ] && [ ${PYTHON_VER} != "3.6" ] && [ "$TRAVIS_OS_NAME" == "linux" ] && [ "$TRAVIS_SECURE_ENV_VARS" == true ] ; then conda install --yes -c omnia -c openeye propertyestimator; fi
 
   # Install Work Queue
   - wget https://raw.githubusercontent.com/leeping/forcebalance/master/tools/install-cctools.sh
@@ -164,7 +165,9 @@ script:
   - tar xvjf targets.tar.bz2
   - ForceBalance very_simple.in
   - cd -
-  - pytest --cov=forcebalance --cov-config=setup.cfg
+  - pytest --cov=forcebalance --cov-config=setup.cfg --durations=0
+  # Allow tests to run for up to 30 minutes
+  # - travis_wait 30 pytest --cov=forcebalance --cov-config=setup.cfg --durations=0
   # - python test
   # - py.test -v --cov=eex/ --durations=5
 

src/optimizer.py

@@ -640,7 +640,7 @@ def print_progress(itn, nx, nd, ng, clr, x, std, qual):
                 if ngd < self.convergence_gradient:
                     logger.info("Convergence criterion reached for gradient norm (%.2e)\n" % self.convergence_gradient)
                     ncrit += 1
-                if ndx < self.convergence_step and ITERATION > self.iterinit:
+                if ndx < self.convergence_step and ndx >= 0.0 and ITERATION > self.iterinit:
                     logger.info("Convergence criterion reached in step size (%.2e)\n" % self.convergence_step)
                     ncrit += 1
                 if stdfront < self.convergence_objective and len(X_hist) >= self.hist: