These instructions are to install CXASAP on Windows. You can also install it on a Linux virtual box, which will give you access to more functionality. But if you are just using CXASAP for refinement and structural analysis, this probably won’t be necessary. If you want to install it in a linux environment, or on a Mac, see the CXASAP extended installation guide here for instructions.
Pre-setup
You will need the CXASAP extended installation guide, which you can access here. You will also need platonneed platon, pwt, shredcif and shelxl in your path environmental variable of your computer.
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ShredCIF (http://shelx.uni-goettingen.de/download.php )
Platon (http://www.platonsoft.nl/platon/ ) - even if you have platon installed, update to the latest version. Make sure you have both platon.exe and the pwt.exe.
See here for how to add them to your PATH.
Video tutorial
Please download this tutorial video to see how to do various steps.
https://drive.google.com/file/d/1IFYNBWvGWjxl38sy5I2iooEj5QUcDmo8/view?usp=sharing
Step 1. Download the C++ development tools for Windows.
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Step 2. Make a folder in your C drive called CXASAP CXASAP
Step 3. Download and install Python 3.8.10
Go to https://www.python.org/downloads/windows/
When you run the installer, Important note: Although Python3.8 is not the most recent version, CXASAP will run into problems with different versions of Python due to compatibility with various python packages and their versions, so please install Python 3.8.10 unless you absolutely must use a different version.
Go to python archive website to find the installer for Python 3.8.10. Scroll down and select “3.8.10”.
Find the correct installer. It will likely be “python-3.8.10-amd64.exe”. If you have a 32bit computer, you will need this one: python-3.8.10-embed-win32.zip
Run the installer and in the first step make sure you tick the box at the start of the installer that says "add python.exe to PATH"
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If this doesn’t work, go to where python is installed on your computer and find python.exe. Make a copy of it and name it python3.exe. Then test it again in powershell.
If you have another version of Python already on your computer and you want that to be the default when you run python, then you will need to set another alias, like this:
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notepad $profile
Set-Alias python "C:\Users\username\AppData\Local\Programs\Python\OTHERPYTHON\python.exe" |
This means you will have two lines in the profile file, one fore python3 and one for python.
Step 5. Restart your computer
Step 6. Download code
Download the MX_teaching main branch of CXASAP from github: https://github.com/cx-asap/CX-ASAP/tree/mainOn the top left, click the button that says “main” and select “MX_teaching”. This will change to the MX teaching branch.
Now download the data by clicking the green “Code” button and selecting “Download ZIP”
After it has downloaded, go to your downloads folder and extract everything in the ZIP folder into the CXASAP folder in your C drive that you made earlier.
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Your terminal should look like this*:
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The green text at the start of the line shows that the virtual environment is active.
Please note: You need to activate the virtual environment every time you open a terminal to use CXASAP, by running this command:
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.\cxasap_venv\Scripts\activate |
If you get the error "...cannot be loaded because running scripts is disabled on this system", open Powershell as administrator and type the command:
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