conda setup

.gitignore

@@ -127,4 +127,6 @@ dmypy.json
 
 # Pyre type checker
 .pyre/
-.vscode/
+
+# Custom settings
+docs/.vscode/

docs/index.rst

@@ -37,11 +37,22 @@ Currently we can offer help for these softwares
 - Psi4
 - CFour 
 - Mopac
+
+External Libraries/Packages
+===========================
+
+- Conda Python
+- OpenMPI
+- OpenBLAS
+- Scalapack
+- Lapack
+
+
 
 .. toctree::
    :maxdepth: 3
    :caption: SLURM 
-   
+
    basic_slurm
 
 
@@ -52,7 +63,11 @@ Currently we can offer help for these softwares
    orca/ORCAsetup
 
 
+.. toctree::
+   :maxdepth: 3
+   :caption: External Libs
 
+   python/condasetup
 
 
 

docs/orca/ORCAsetup.rst

@@ -23,9 +23,9 @@ and move the tar file there and untar it.
 .. code-block:: bash
 	
 	mkdir -p ~/apps
-	mv orca_4_2_1_linux_x86-64_shared_openmpi411.tar.xz ~/apps
+	mv orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz ~/apps
 	cd ~/apps
-	tar -xvf orca_4_2_1_linux_x86-64_shared_openmpi411.tar.xz
+	tar -xvf orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz
 
 
 Installation
@@ -76,11 +76,11 @@ Here is a sample modulefile(``421``)
 	prepend-path    PATH    /home/<username>/apps/orca_4_2_1_linux_x86-64_shared_openmpi314
 	prepend-path    LD_LIBRARY_PATH /home/<username>/apps/orca_4_2_1_linux_x86-64_shared_openmpi314
 
-Important points to remember:
+.. note::
 
-- ``module-tryadd`` will load the gcc (version 8.3.0) and openmpi (version 3.1.4) these two are pre-installed.
-- ``setenv ORCAPATH`` path to your orca directory. In this case it is located  under ``apps`` subdirectory inside the ``\home``
-- ``prepend-path`` usually the same directory required for ORCA
+	- ``module try-add`` will load the gcc (version 8.3.0) and openmpi (version 3.1.4) these two are pre-installed.
+	- ``setenv ORCAPATH`` path to your orca directory. In this case it is located  under ``apps`` subdirectory inside the ``\home``
+	- ``prepend-path`` usually the same directory required for ORCA
 
 Modify these variables according to your account 
 
@@ -119,6 +119,16 @@ it should print out
 
 Congratulation !! You have successfully installed ORCA in your account.
 
+Follow the same steps if you want to install a different version
+Create a new module file in the same location and add the ``paths`` accordingly.
+Also, don't forget to load the new version in the submit script.
+
+Still having problem ? Don't worry, create an issue with proper error output `here <https://github.com/Saikat248/anooplab-docs/issues>`_.
+
+We are happy to help!!
+
+
+
 Submit Script for SLURM in paramshakti
 --------------------------------------
 
@@ -133,7 +143,7 @@ Go to your ``scratch`` directory and submit a test job. Here is a sample submit
 	#SBATCH -p standard-low     # name of the partition: available options "standard, standard-low, gpu, hm"
 	#SBATCH -n 16   	        # no of processes or tasks
 	#SBATCH -t 1:00:00          # walltime in HH:MM:SS, Max value 72:00:00
-	
+
 	#list of modules you want to use, for example
 	module load orca/421
 	#name of the executable

docs/python/condasetup.rst

@@ -0,0 +1,90 @@
+.. _condasetup:
+
+Conda Python
+=============
+
+Anaconda is a python distribution. It also has its own package manger ``conda``.
+You can install python and other softwares/packages through conda. Main advantage is that 
+it comes with most of the necessary packages. 
+Here we will tell you how to install anaconda python in paramshakti. 
+
+Installation
+------------
+
+Goto the download page for anaconda individual `edition <https://www.anaconda.com/products/individual>`_.
+Download the ``Anaconda3-20XX.XX-Linux-x86_64.sh`` file and copy it to your paramshakti ``\home`` directory.
+
+Run it 
+
+.. code-block:: bash
+
+	bash Anaconda3-20XX.XX-Linux-x86_64.sh
+
+Accept the terms and condition by typing ``yes``
+You can set up your custom install directory or default location is also fine.
+It will take some time to install 
+
+At the end it will ask you 
+
+.. code-block:: bash
+
+	Do you wish the installer to initialize Anaconda3
+	by running conda init? [yes|no]
+
+Although the default is ``no`` type ``yes``.
+
+Now logout and login again. You will find there is ``(base)`` in front of login prompt.
+you can disable it by 
+
+.. code-block:: bash
+
+	conda config --set auto_activate_base false
+
+Don't worry it will go away next time you login
+
+you can also notice there are some config in your ``~/.bashrc`` file written by conda installer don't remove it.
+If you install it in your home directory it will be something like this
+
+.. code-block:: bash
+
+	# >>> conda initialize >>>
+	# !! Contents within this block are managed by 'conda init' !!
+	__conda_setup="$('/home/username/anaconda3/bin/conda' 'shell.zsh' 'hook' 2> /dev/null)"
+	if [ $? -eq 0 ]; then
+	    eval "$__conda_setup"
+	else
+	    if [ -f "/home/username/anaconda3/etc/profile.d/conda.sh" ]; then
+	        . "/home/username/anaconda3/etc/profile.d/conda.sh"
+	    else
+	        export PATH="/home/username/anaconda3/bin:$PATH"
+	    fi
+	fi
+	unset __conda_setup
+	# <<< conda initialize <<<
+
+Now you can activate base environment by 
+
+.. code-block:: bash
+
+	conda activate base 
+
+and deactivate it by 
+
+.. code-block:: bash
+
+	conda deactivate
+
+
+You can also install different environment environment with required package.
+Details documentation is `here <https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html>`_.
+
+.. tip:: 
+
+	We strongly recommend to create new environment each time when you work on a different projects. 
+
+You can read more documentation here 
+
+`<https://docs.anaconda.com/anaconda/user-guide/getting-started/>`_
+
+
+