Merge pull request #38 from HellenNamulinda/main

Use Python=3.10

install_linux.sh

@@ -1,11 +1,12 @@
 WORKDIR=$PWD
 
-conda init bash
+#conda init bash
+eval "$(conda shell.bash hook)"
 
 # create zairachem conda environment
 ZAIRACHEM_ENVIRONMENT='zairachem'
-conda create -n $ZAIRACHEM_ENVIRONMENT python=3.7 -y
-source $CONDA_PREFIX/etc/profile.d/conda.sh
+conda create -n $ZAIRACHEM_ENVIRONMENT python=3.10 -y
+#source $CONDA_PREFIX/etc/profile.d/conda.sh
 conda activate $ZAIRACHEM_ENVIRONMENT
 
 # pip
@@ -15,11 +16,11 @@ python3 -m pip install tables openpyxl
 
 # other pip-installable dependencies
 python3 -m pip install tensorflow==2.10.0
-python3 -m pip install autokeras==1.0.20 #==1.0.16
+python3 -m pip install autokeras==1.0.20 #==1.0.16  
 
 # install autogluon cpu
 python3 -m pip install -U "mxnet<2.0.0"
-python3 -m pip install autogluon.tabular[all]==0.5.2
+python3 -m pip install autogluon.tabular[all]==0.7.0
 
 # install autogluon gpu
 # Here we assume CUDA 10.1 is installed.  You should change the number

requirements.txt

@@ -1,15 +1,17 @@
-loguru
-click
-joblib
-pandas
-scikit-learn
-dask
-tqdm
-faiss-cpu
-umap-learn
-lolP
-seaborn
-networkx
-timeout_decorator
-standardiser
-exmol
+loguru==0.6.0
+joblib==1.2.0
+scikit-learn==1.2.2 
+faiss-cpu==1.8.0
+umap-learn==0.5.5
+lolP==0.0.4
+seaborn==0.12.2
+networkx==2.8.8
+standardiser==0.1.9
+exmol==3.0.3
+pytdc==0.4.1
+pandas==1.5.3
+tqdm==4.66.1
+ray==1.13.0 
+numpy==1.23.5
+protobuf==3.19.5
+python-Levenshtein==0.25.0