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I am eager to get started with Materials Simulation. I am facing issues trying to install Pymatgen with Anaconda. Here are the things I did. I am using Win 8.1 x64, Python 3.8.

  1. First I tried to install Pymatgen v2022.0.8 using 'conda install -c conda-forge pymatgen' through command prompt. It threw an error and yet it kept running for a long time. I even tried to install it after i installed spglib 1.16.0 per some comments on similar issue in stackoverflow.
  2. I stopped it and found nothing was installed in the anaconda site packages folder. Pymatgen_cmd_error.JPG
  3. So I downloaded the "win-64/pymatgen-2022.0.8-py38hbd9d945_0.tar.bz2" and installed it manually. Pymatgen_cmd_manual_installation.JPG
  4. When i tried to run a test program it threw an error "ModuleNotFoundError: No module named 'monty'". Pymatgen_run_error.JPG
  5. So I tried to install 'monty' from Anaconda using the cmd promt 'conda install -c conda-forge monty'. It threw an error once again calling out, "The environment is inconsistent, please check the package plan carefully. The following packages are causing the inconsistency." Pymatgen_cmd_monty_error.JPG
  6. I tried to manually install 'Monty' from Anaconda, but there was not Win x64 Py3.8 package available.

I couldn't find any solution online to diagnose the issue. It will be great if someone can share some time and thoughts on this to over come it. It will greatly help to accelerate my progress in materials simulation efforts. Thank you in advance.

Pratap Muthukrishnan
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Try using a dedicated environment for it:

conda create -n pmg -c conda-forge pymatgen

If you plan to use it in Spyder, also include the spyder-kernels package at creation. Be sure to read the entire Spyder documention on "Working with packages and environments in Spyder".

merv
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  • Hi Merv, I tried your suggestion. It nearly worked. threw an error at the last moment of the installation. Below is the error message. Any thoughts on this? I couldn't paste the full message. Preparing transaction: done Verifying transaction: done Executing transaction: done ERROR conda.core.link:_execute(699): An error occurred while installing package 'conda-forge::qt-5.12.9-h5909a2a_4'. Rolling back transaction: done LinkError: post-link script failed for package conda-forge::qt-5.12.9-h5909a2a_4 – Pratap Muthukrishnan May 29 '21 at 12:24
  • @PratapMuthukrishnan I’d recommend editing your question to include this new info (properly formatted). I would look inside the `qt-5.12.9` directory in your package cache (usually `anaconda3/pkgs` for Anaconda installs`) and find the post-link installation script. Then it’s a matter of figuring out what in there doesn’t work for you. Or try rerunning the `conda create` with a verbosity flag (`-vv` or `-vvv`), though that might not show what is failing inside that script. – merv May 30 '21 at 18:15