build tweaks and fixes

codeship-steps.yml

@@ -16,7 +16,7 @@
     command: deployment/pull-chemdocker.sh
   - name: build_py3
     command:
-         docker-make moldesign_minimal moldesign_complete moldesign_notebook
+         docker-make moldesign_minimal moldesign_complete
           -f DockerMakefiles/DockerMake.yml
           --tag dev --keep-build-tags
           --cache-repo moldesign --cache-tag cache
@@ -28,8 +28,23 @@
          --cache-repo moldesign --cache-tag cache
 
 - name: push-images
-  service: publisher
-  command: deployment/push.sh
+  type: parallel
+  steps:
+    - name: push-artifacts
+      command: deployment/push.sh moldesign_minimal moldesign_py2
+                                  moldesign_complete moldesign_complete_py2
+      service: publisher
+    - type: serial
+      steps:
+        - name: build-notebook
+          service: image_builder
+          command: docker-make moldesign_notebook
+              -f DockerMakefiles/DockerMake.yml
+              --tag dev --cache-repo moldesign --cache-tag cache
+        - name: push-notebook
+          service: publisher
+          command: deployment/push.sh moldesign_notebook
+
 
 - name: print-environments
   type: serial

deployment/pull-cache.sh

@@ -35,7 +35,7 @@ for img in moldesign_minimal       \
            moldesign_complete      \
            moldesign_complete_py2  \
            moldesign_notebook; do
-   run-pull ${img} ${CI_BRANCH} || run-pull ${img} master || \
+   run-pull ${img} ${CI_BRANCH}-devbuild || run-pull ${img} master || \
    echo " --> Failed to pull cache for ${img}"
    echo
 done

deployment/push.sh

@@ -15,11 +15,9 @@ function echocmd() {
    $@
 }
 
-imgs=$(cat DockerMakefiles/DockerMake.yml | shyaml get-values _ALL_)
-
 docker login -u ${DOCKERHUB_USER} -p ${DOCKERHUB_PASSWORD}
 
-for img in ${imgs}; do
+for img in $@; do
     remote_img=autodesk/moldesign:${img}-${CI_BRANCH}-devbuild
 
     echocmd docker tag ${img}:dev ${remote_img}

moldesign/_tests/test_trajectory.py

@@ -127,8 +127,8 @@ def test_add_traj(precanned_trajectory):
 
 
 @pytest.fixture(scope='module')
-def h2_wfn_traj(h2):
-    mol = h2.copy()
+def h2_wfn_traj():
+    mol = h2().copy()
     mol.set_energy_model(mdt.models.RHF, basis='sto-3g')
 
     traj = mdt.Trajectory(mol)