do not use WQ by default

Author: svandenhaute

container/Dockerfile_python3.10_cuda

@@ -45,7 +45,7 @@ RUN micromamba install --yes --name base --channel conda-forge \
     micromamba clean --all --yes
 
 RUN CONDA_OVERRIDE_CUDA="11.8" micromamba install -n base --yes -c conda-forge \
-    python=3.10 pip \
+    python=3.10 pip ndcctools \
     openmm-plumed openmm-torch pytorch=1.13.1=cuda* \
     py-plumed && \
     micromamba clean -af --yes

container/Dockerfile_python3.9_cuda

@@ -45,7 +45,7 @@ RUN micromamba install --yes --name base --channel conda-forge \
     micromamba clean --all --yes
 
 RUN CONDA_OVERRIDE_CUDA="11.8" micromamba install -n base --yes -c conda-forge \
-    python=3.9 pip \
+    python=3.9 pip ndcctools \
     openmm-plumed openmm-torch pytorch=1.13.1=cuda* \
     py-plumed && \
     micromamba clean -af --yes

psiflow/execution.py

@@ -258,7 +258,7 @@ def parse_config(yaml_dict: dict):
             "max_idletime": 20,
             "default_threads": 1,
             "htex_address": None,
-            "mode": "workqueue",
+            "mode": "htex",
             "workqueue_use_coprocess": False,  # CP2K doesn't like this
         }
         forced = {