C:\Anaconda\in order to avoid spaces in the install path and be easily accessible. It is recommended to append Anaconda to your PATH as well as setting it as your default Python executable. All other settings can remain as their defaults.
Now we want to install both RMG and the RMG-database binaries via the command prompt. Dependencies will be installed automatically. It is safest to make a new Anaconda environment for RMG and all its dependencies. Open a command prompt (either by finding it in your Program Files or by searching for
cmd.exe. You may need to run the command prompt as an administrator: to do this open up a file explorer and navigate to
C:\Windows\System32 and find the file
cmd.exe; right click on this file and select “run as administrator”) and type the following to create the new environment named ‘
rmg_env‘ containing the latest stable version of the RMG program and its database.
conda create -c rmg --name rmg_env rmg rmgdatabase
Whenever you wish to use it you must first activate the environment in the command prompt by typing:
Optional: If you wish to use the QMTP interface with MOPAC to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the MOPAC License Request Form.Once you have it, type the following into your command prompt (while the environment is activated)
Now you must set the RMG environment variable in Windows to allow your system to find the RMG python files more easily.
If you set any new environment variables, you must now close and reopen the command prompt so that those environment variables can be refreshed and used.
You may now run an RMG test job. Save the Minimal Example Input File to a local directory. Use the command prompt to run your RMG job inside that folder by using the following command
activate rmg_env python %RMGPy%\rmg.py input.py
You may now use RMG-Py, CanTherm, as well as any of the Standalone Modules included in the RMG-Py package.
If you had previously installed a binary version of the RMG package, you may check and update your installation to the latest stable version available on Anaconda by typing the following command in a Command Prompt
source activate rmg_env conda update rmg rmgdatabase -c rmg