Where was psi4 installed?


I have installed psi4 on CentOS 7 using the conda script,


I skipped the step to create a .bashrc entry because I wasn’t sure what it was doing and presumed I could add the entry later.

I have added the bashrc entry for the scratch file, but when I went to add the path,

export PATH={prefix}/bin:$PATH

I simply cannot find psi4 anywhere on the filesystem.

The which psi4 command returns nothing, which I expected, but also sudo grep -rq psi4 at /root also returns nothing. I would have expected this to land in /opt/psi4 or possibly somewhere in /home but I just can’t find it anywhere.

The installer completed without error, so I have no reason to believe that it isn’t here somewhere. Can someone let me know where I should be looking? This is a rather wretched beginning.


Psi install problems are an automatic @loriab ping.

What did you answer when the script asked where to install psi4conda? Are there bin/, lib/, pkgs/, etc. directories at that location? I would expect that location to have a bin/psi4 after installation. It’s just a script, and bin/psi4 --help or --version should do something.

The install script says that the default install location is,


there is definitely no such directory in /home. I don’t remember using a custom location.

A search of psi4conda at /root doesn’t bring up anything anywhere.

Maybe I should just run the install script again and pay more attention.

I would generally install something like this in /opt where I have Marvin, Eclipse, etc, so it would be available to all users. Is there some reason Psi4 should be installed to somewhere in /home directory or does it not matter? I now that permissions can get more compilcated when you install above /home.

I probably don’t want this installed twice but I guess it will be hard to uninstall if I can’t find it.


Yes, I’d run the installer again. And if you find the lost first installation, safe to rm -rf the directory. You can set the install path at the psi4conda install script prompt to wherever you’d like – no need to take the default. Only thing to keep in mind is that it’s going to make a enclosing directory that will have within a bin/, lib/, envs/, share/, pkgs/ just like an Anaconda or a Miniconda would (Psi4conda is just Miniconda installer pre-loaded with Psi4), so if /opt/ has a bin/python, that could get confusing with /opt/psi4conda/bin/python, both in what’s getting executed and the packages it can natively import.

To avoid unrelated posts from accumulating here, please start a new topic if you need more help.