update installation vor JUWELS

HPC_setup/requirements_JUWELS_additionals.txt

+absl-py==0.9.0
+astor==0.8.1
+atomicwrites==1.3.0
+attrs==19.3.0
+certifi==2019.11.28
+chardet==3.0.4
+cloudpickle==1.3.0
 coverage==5.0.3
+cycler==0.10.0
+Cython==0.29.15
+dask==2.11.0
+fsspec==0.6.2
+gast==0.3.3
+grpcio==1.27.2
+h5py==2.10.0
+idna==2.8
 importlib-metadata==1.5.0
-matplotlib==3.2.0              # in SciPy-Stack
-pandas==1.0.1                  # in SciPy-Stack / but older version
+
+kiwisolver==1.1.0
+locket==0.2.0
+Markdown==3.2.1
+matplotlib==3.2.0
+mock==4.0.1
+more-itertools==8.2.0
+numpy==1.18.1
+packaging==20.3
+pandas==1.0.1
+partd==1.1.0
+patsy==0.5.1
+Pillow==7.0.0
+pluggy==0.13.1
 protobuf==3.11.3
+py==1.8.1
 pydot==1.4.1
-py==1.8.1                      # ?
-pyproj==2.5.0                  # in basemap
-pyshp==2.1.0                   # in basemap
-pytest==5.3.5                  # in python (but we need higher version) 
+pyparsing==2.4.6
+pyproj==2.5.0
+pyshp==2.1.0
+pytest==5.3.5
 pytest-cov==2.8.1
 pytest-html==2.0.1
 pytest-lazy-fixture==0.6.3
 pytest-metadata==1.8.0
 pytest-sugar
-statsmodels==0.11.1              # (in Jupyter, but not found)
-xarray==0.15.0                 # in SciPy-Stack only 0.12.1 a
+python-dateutil==2.8.1
+pytz==2019.3
+PyYAML==5.3
+requests==2.23.0
+scipy==1.4.1
+seaborn==0.10.0
+--no-binary shapely Shapely==1.7.0
+six==1.11.0
+statsmodels==0.11.1
 tabulate
+toolz==0.10.0
+typing-extensions
+urllib3==1.25.8
+wcwidth==0.1.8
+Werkzeug==1.0.0
+xarray==0.15.0
+zipp==3.1.0

HPC_setup/setup_venv_juwels.sh

@@ -25,10 +25,9 @@ source ${cur}/../venv_juwels/bin/activate
 export PYTHONPATH=${cur}/../venv_juwels/lib/python3.6/site-packages:${PYTHONPATH}
 
 
-echo "##### START INSTALLING requirements_gpu.txt #####"
-pip install -r ${cur}/../requirements_gpu.txt
-
-echo "##### FINISH INSTALLING requirements_gpu.txt #####"
+echo "##### START INSTALLING requirements_JUWELS_additionals.txt #####"
+pip install -r ${cur}/requirements_JUWELS_additionals.txt
+echo "##### FINISH INSTALLING requirements_JUWELS_additionals.txt #####"
 
 pip install -r ${cur}/requirements_JUWELS_additionals.txt
 pip install netcdf4
@@ -37,12 +36,3 @@ pip install --ignore-installed pandas==1.0.1
 pip install -U typing_extensions
 
 # Comment: Maybe we have to export PYTHONPATH a second time ater activating the venv (after job allocation)
-# source venv/bin/activate
-# alloc_develgpu
-# source venv/bin/activate
-# export PYTHONPATH=${PWD}/venv/lib/python3.6/site-packages:${PYTHONPATH}
-# srun python run.py
-
-# create batch run scripts
-# source create_runscripts_HPC.sh
-

setupHPC.sh

+# This is the main installation script for the HPC systems JUWELS and HDFML operated by JSC.
+# It loads all preinstalled HPC-modules, installs additional packages via pip3, and finally creates the sbatch-runscripts.
+# If you use other HPC-systems you can use this script and related scripts in HPC_setup/ as blue print.
+# __author__ = Felix Kleinert
 
 basepath=${PWD}/
 settingpath=HPC_setup/