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: