ChemApp for Python with Anaconda ******************************** Windows ~~~~~~~ To complete this procedure, you will require Administrator privileges on your computer. To install Anaconda, Python and ChemApp for Python on a Windows computer, follow these steps: #. Install Anaconda. Once you have the installer file, named something like ``Anaconda3-2021.11-Windows-x86_64.exe``, you can simply double-click on it to start the installation, and follow the prompts to complete it. **Note**: The Anaconda installation uses ``C:\Users\user_name\Anaconda3`` as installation destination by default. If the ``user_name`` contains spaces, e.g. ``C:\Users\John Doe\Anaconda3`` it causes problems when using Anaconda. It is therefore recommended that Anaconda is installed directly onto a drive at, for example, ``C:\Anaconda3``, ``D:\Anaconda3``. This ensures that the path contains no spaces. Also, **both** advanced options must be selected on the final installation prompt, as shown in the figure below. This is very important, since the ``conda`` commands in the terminal will not work otherwise. .. image:: figures/anaconda-install-options.png :align: center :scale: 65 % #. Install development environment. #. Install PyCharm. Once you have the installer file, named something like ``pycharm-community-2021.3.1.exe``, you can simply double-click to start the installation, and follow the prompts to complete it. | **Note**: It is important to select the 64 bit installer, and select ``.py`` when asked about "create associations", seen in the figure below. .. image:: figures/pycharm-install-options.png :align: center :scale: 65 % #. Install VSCode. Once you have the installer file, named something like ``VSCodeUserSetup-x64-1.64.2.exe``, you can simply double-click to start the installation, and follow the prompts to complete it. #. Create a ``conda`` environment. Open the Windows command prompt by pressing ``Windows-R`` (hold down the Windows key and press ``R``), typing ``cmd``, and pressing ``Enter``. Now type the following on the command prompt and press ``Enter``: .. code-block:: bat conda create --name my-chemapp-env python=3.12.7 When prompted to install default packages, type ``yes`` and press ``Enter``. You can choose your own name instead of ``my-chemapp-env``. The Python version number must correspond to the Python version number in your ChemApp for Python distribution package's file name, e.g. ``chemapp831.2.0-win-chemapp8.3.1-python3.12.7.tar.gz``. In this example you need to use Python 3.12.7 with the distribution package. Great! Now you have a Python environment in which you can use ChemApp for Python. Keep the Windows command prompt open for the next steps. #. Activate the ``conda`` environment. Now you need to activate your new ``conda`` environment so that you can work inside it. Type the following in the command prompt and press ``Enter``: .. code-block:: bat activate my-chemapp-env Now you are ready to install ChemApp for Python! #. Install ChemApp for Python. In the command prompt, change into the directory that contains the ChemApp for Python distribution package. Let's assume it is located in ``D:\temp``. Type the following, ending each line by pressing ``Enter``. You can ignore the lines that start with ``REM``. These are just comments that explain what the commands do. .. code-block:: bat REM Change current drive to 'D:'. D: REM This changes the current directory to 'D:\temp'. cd D:\temp REM install chemapp. pip install chemapp831.2.0-win-chemapp8.3.1-python3.12.7.tar.gz The name of the ``.tar.gz`` file must correspond to your distribution package file name. #. Confirm successful installation in the ``conda`` environment. To confirm that ChemApp for Python is now available in the ``conda`` environment, type the following in the command prompt and press ``Enter``: .. code-block:: bat conda list This should return a list of installed packages, with ``chemapp`` as one of them, with the version number corresponding with the version number of your ChemApp for Python distribution file, as follows: .. code-block:: # packages in environment at C:\Users\user\Anaconda3\envs\my-chemapp-env: # certifi 2018.4.16 py36_0 chemapp 831.2.0 pip 10.0.1 py36_0 pymongo 3.7.0 python 3.12.7 h09676a0_15 setuptools 39.2.0 py36_0 vc 14 h0510ff6_3 vs2015_runtime 14.0.25123 3 wheel 0.31.1 py36_0 wincertstore 0.2 py36h7fe50ca_0 Linux ~~~~~ To complete this procedure, you will require root privileges on your computer. To install Anaconda, PyCharm and ChemApp for Python on a Linux computer, follow these steps: #. Install Anaconda. Once you have the installer file, named something like ``Anaconda3-5.2.0-Linux-x86_64.sh``, you need to change file permissions to allow execution. Open a console, and change into the directory where the installer file is located (in our case ``~/Downloads``). .. code-block:: bash cd ~/Downloads # change directory chmod +x Anaconda3-5.2.0-Linux-x86_64.sh # allow execution ./Anaconda3-5.2.0-Linux-x86_64.sh # install anaconda Complete the installation by answering the questions posed by the installer. You should be able to safely accept the default values. #. Install PyCharm. Once you have the installer file, named something like ``pycharm-community-2021.3.1.tar.gz``, you can simply extract it into your ``home`` directory (``~``). For further instructions, please refer to the ``Install-Linux-tar.txt`` file in the root of the directory into which you extracted the installer. #. Create ``conda`` environment. Type the following in the console: .. code-block:: bash conda create --name my-chemapp-env python=3.12.7 You can choose your own name instead of ``my-chemapp-env``. The Python version number must correspond to the Python version number in your ChemApp for Python distribution package's file name, e.g. ``chemapp8.3.1-linux-chemapp8.3.1-python3.12.7.tar.gz``. In this example you need to use Python 3.12.7 with the distribution package. Great! Now you have a Python environment in which you can use ChemApp for Python. Keep the Linux command prompt open for the next steps. #. Activate the ``conda`` environment. Now you need to activate your new ``conda`` environment so that you can work inside it. Type the following on the command prompt and press ``Enter``: .. code-block:: bash source activate my-chemapp-env Now you are inside your new ``conda`` environment, ready to install ChemApp for Python! #. Install the ``libgfortran3`` library. ChemApp is dependent on this library on Linux machines. Use the following command: .. code-block:: bash sudo apt install libgfortran3 #. Install ChemApp for Python. In the command prompt, change into the directory that contains the ChemApp for Python distribution package. Let's assume it is located in ``~/Downloads``. Type the following, ending each line by pressing ``Enter``: .. code-block:: bash # change directory cd ~/Downloads # install chemapp pip install chemapp831.2.0-linux-chemapp8.3.1-python3.12.7.tar.gz The name of the ``.tar.gz`` file must correspond to your distribution package file name. #. Confirm successful installation in the ``conda`` environment. To confirm that ChemApp for Python is now available in the ``conda`` environment, type the following in the command prompt and press ``Enter``: .. code-block:: bash conda list This should return a list of installed packages, with ``chemapp`` as one of them, with the version number corresponding with the version number of your ChemApp for Python distribution file, as follows: .. code-block:: none # packages in environment at C:\Users\user\Anaconda3\envs\my-chemapp-env: # certifi 2018.4.16 py36_0 chemapp 831.2.0 pip 10.0.1 py36_0 pymongo 3.7.0 python 3.12.7 h09676a0_15 setuptools 39.2.0 py36_0 vc 14 h0510ff6_3 vs2015_runtime 14.0.25123 3 wheel 0.31.1 py36_0 wincertstore 0.2 py36h7fe50ca_0