in my computer psi4 installed in:
directory and which python command returns:
after I installed AMBERTools, AMBER set up its own pyhton into this directory:
and this makes problem when I try to install amber serial or paralel I get warning:
Traceback (most recent call last):
File "setup.py", line 18, in <module>
from setuptools import setup, Extension
ImportError: No module named setuptools
and when I try to install “setuptools” module it changes nothing because it is not in AMBER’s PYTHONPATH .
So how can I change this and make AMBER sees “settuptools” module in it’s PYTHONPATH ?
NOTE: I tried suggestions from here : https://stackoverflow.com/questions/14426491/python-3-importerror-no-module-named-setuptools
…and here : https://github.com/pypa/pip/issues/1064
First thing to note is that psi4 is python3 and your amber is python2.7, which won’t work regardless of PATHs.
AMBER should be python3 compatible already. Not sure how you can force the AMBER miniconda to the correct version. You could tell Ambertools to skip the miniconda and then manually install everything amber wants into the psi4 environment.
I am not sure I understand you correctly what of amber you have installed and what not.
Or did you mean “try to run amber serial or parallel” ?
There are possibly different solutions depending on your needs (serial only, MPI, GPU module, etc.).
The simplest is installing into your PSI4 environment the ambertools package from conda (https://anaconda.org/AmberMD/ambertools). That would be enough for QM/MM with psi4 in principle.
Dear hokru thanks for your answer there is no problem with serial.I am trying to set up MPI version of amber. Because I want to use all 12 cores of my computer.
The amber manual has a guide how to pick your own python interpreter. Section 2.3.1
Point to the psi4 conda one.
QMMM only works with serial amber, but psi4 can be run in parallel of course.