fix tensorflow

environment.yml

@@ -17,10 +17,9 @@ dependencies:
     - openmpi
     - mpi4py
     # we install lammps from conda-forge but upgrade it later via postBuild.sh
-    #- lammps=2021.10.27
+    #- lammps=2021.10.27  # not available yet
     - lammps=2021.09.29
     - iprpy-data
-    #- gpaw
     - sphinxdft >=2.7.0
     - sphinxdft-data
     - nglview
@@ -28,27 +27,23 @@ dependencies:
     - pyscal
     - sqsgenerator
     - pymatgen
-    #
+    # use a somewhat newer Jupyter HUB and GUI
     - jupyterhub=2.3
     - jupyterlab=3.4.2
-    - ipykernel
     - ipympl
     - runner
-    # build tools necessary for ace:
+    # build tools necessary for python-ace
     - make
     - cmake
     - gcc_impl_linux-64=12.1.0
     - gxx_impl_linux-64=12.1.0
     - gfortran_impl_linux-64=12.1.0
-    # unfortunately, the following URL reference does not work
-    #- https://gitlab.mpcdf.mpg.de/khr/lammps-feedstock/-/raw/main/lammps-2021.10.27-py38h125bc6e_openmpi_2.tar.bz2
     - pip:
         - hypothesis
         - jupyter-resource-usage
         - jupyterlab-link-share
         - runnerase
-        - tensorflow <=2.7
+        - tensorflow-cpu==2.7.3
         - git+https://github.com/ICAMS/TensorPotential.git
-        #- git+https://github.com/reuterk/python-ace.git
         - git+https://github.com/ICAMS/python-ace.git