Hello everyone, I’m new to LAMMPS and I have tried outs some examples I found in GitHub. One of them introduces to moltemplate. I have done all the steps of installation on Windows 10 with pip3 install . in the README.txt file and I get a succesfull instalation. When I try to run a simple example (the first one in Moltemplate Examples) I get this strange error than I can not define:
[email protected]:/mnt/c/Users/AML/Desktop/opls$ moltemplate.sh system.lt
moltemplate.sh v2.20.5 2022-4-06
Error: Missing file “/mnt/c/Users/AML/AppData/Roaming/Python/Python310/Scripts/…/ttree.py”
Follow the instructions in the “Installation” chapter of the moltemplate manual.
(Note: You may need to log out and log in again before the changes take effect.)
I am running it through Ubuntu LTS.
Thank you in advance for your help!!
ttree.py is one of the many scripts that MOLTEMPLATE uses to render the LT files into a valid input deck for LAMMPS. The error simply means that the moltemplate installation directory is not defined correctly in the PATH of your ubuntu subsystem.
I am not able to give you more details because I follow a strict Linux-only policy for doing science. You are bound to a life of suffering if you stick to Windows. Just saying
Please note that this is not a LAMMPS issue but a moltemplate issue (probably some installation problem). You need to contact the moltemplate author @jewettaij for help with his software.
This looks like you are running on WSL and have the working directory set inside the Windows filesystem.
In theory this should work. However, the difference between theory and practice is that in theory there is no difference between theory and practice … In practice there is.
Personally I would install Moltemplate via bashrc instead of through pip and I would install and use it strictly inside the Linux filesystem of WSL. Python and its environmental stuff is finicky enough without also having to reckon with cross-OS filesystem madness.
I use WSL myself and the only time I touch /mnt/c is moving things from Windows into Linux, and vice versa. (That and using bash to
completely destroy my files rename lots of files at once.)