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Installing Chemapppy

ChemAppPy​ is available in Windows (7 and higher) and Linux (Ubuntu 16 and higher) 64 bit. It is compatible with Python 3.6.5 and Python 3.7. If you have not installed any version of Python on your computer, we suggest installing version 3.7 since it will allow you to use the latest and greatest that Python has to offer. 

Please follow the instructions below to get started with ChemAppPy in Windows. Take note that the instructions below refer to the Light version. The instructions for installing the Development version of ChemAppPy are exactly the same, the one exception being that you will receive the ChemAppPy installation tar.gz file directly from Ex Mente and not from our website.

 

1. install Python via anaconda

Although there is more than one method to install Python, we suggest installing it via the Anaconda distribution. There are many other advantages of this, the main advantage is the power that Anaconda's virtual environments offer.

You can find the latest Anaconda install file on their distribution page. Be sure to select the Windows 64-bit Graphical installer.

Install by opening the downloaded file and pay attention to the following:

Change the destination folder to C:\Anaconda3. This allows you to easily access it if necessary.

Tick both boxes in the Advanced Options dialog. Adding Anaconda to the PATH environment variable will allow you to call the conda command from the command prompt.

2. install Pycharm

PyCharm is the preferred Python Integrated Development Environment (IDE) at Ex Mente. It is developed by JetBrains and has a Professional and Community edition. The free Community edition offers all the features you will need to use ChemAppPy.

You can find the PyCharm installation file on the JetBrains download site. To install, just follow the instruction prompts after opening the installation file. Take note of the following:

On the installation options window, tick the 64-bit launcher and Create Associations tick boxes for convenience.

3. Download and install ChemAppPy

Navigate to the Ex Mente Software page and fill in the Download form to obtain the ChemAppPy install file. You will be redirected to the Ex Mente page where you can download the tar.gz file. Please ensure that you select the correct platform and Python version. The downloaded file will look something like this:

chemapppy1.2.0-light-win-chemapp7.3.0-python3.7.tar.gz

The win indicates this is for Windows, python3.7 indicates it is for Python version3.7.

 

Download it to a folder that is easily accessible since you will be installing it via the command line. e.g. C:\Users\userx\Downloads

Open a command line prompt (press the Windows key, type cmd and press enter) and type the following commands:

  1. cd c:\Users\userx\Downloads

  2. pip install chemapppy1.2.0-light-win-chemapp7.3.0-python3.7.tar.gz

1. Navigates to where you downloaded the ChemAppPy install file (be sure to navigate to the folder you used).

2. Installs ChemAppPy from the tar.gz file (be sure to use the file name that you downloaded). Note that you can use the pip command from any folder in the command prompt since you added Anaconda to the PATH environmental variable.

4. Create your first chemapppy script

Open PyCharm with the desktop icon. If this is the first time you open PyCharm, you will see a dialog that allows you to create or open a project. Select Create New Project from the dialog. PyCharm automatically creates a folder for your projects (C:\Users\userx\PycharProjects\project_name). You may choose to change this location if so desired.

A project in PyCharm is simply a folder with associated settings where you save your Python scripts and where your results will be generated.

If you followed the Anaconda installation instructions correctly, you do not have to worry about setting the correct Python interpreter. The one you installed was set as the default Python for your operating system. 

Create a new python script and save it as hellochemapppy.py. Copy the following into the newly created script file.

Right-click and select Run 'hellochemapppy.py'. If the installation process was successful, you will see the contents of the cosi.dat thermochemical printed to the console output.

You can find the examples in the ChemAppPy installation directory. If you followed the instructions pertaining to the installation folders, you may find the examples here:

C:\Anaconda3\lib\site-packages\chemapppy\examples

Have fun!