AiiDA-VASP installation into Conda environment

General Usage
1

Hello,

I am trying to install AiiDA and AiiDA-VASP on a machine that I do not have administrative privileges, hence I am installing everything in a conda environment.

The problem is that there is no combination of packages that is possible to install aiida-core, aiida-core.services, and aiida-vasp. I tried several combinations base on the incompatibility error messages from ‘mamba’ and it never worked.

Here is one example:

mamba create -n aiida -c conda-forge python=3.10 aiida-core aiida-core.services aiida-vasp pymatgen=2020.10.20

Looking for: ['python=3.10', 'aiida-core', 'aiida-core.services', 'aiida-vasp', 'pymatgen=2020.10.20']

warning  libmamba Cache file "/home/lovelace/proj/proj962/dorinitt/programs/miniforge3/pkgs/cache/497deca9.json" was modified by another program
warning  libmamba Cache file "/home/lovelace/proj/proj962/dorinitt/programs/miniforge3/pkgs/cache/09cdf8bf.json" was modified by another program
conda-forge/noarch                                  12.6MB @  33.6MB/s  0.4s
conda-forge/linux-64                                30.6MB @  67.3MB/s  0.5s
Could not solve for environment specs
The following packages are incompatible
├─ aiida-vasp is installable and it requires
│  └─ pymatgen <=2020.12.3  with the potential options
│     ├─ pymatgen [2019.10.16|2019.10.3|...|2020.9.14] would require
│     │  └─ python >=3.6,<3.7.0a0 , which can be installed;
│     ├─ pymatgen [2019.10.16|2019.10.3|...|2020.9.14] would require
│     │  └─ python >=3.7,<3.8.0a0 , which can be installed;
│     ├─ pymatgen [2019.11.11|2019.12.22|...|2020.9.14] would require
│     │  └─ python >=3.8,<3.9.0a0 , which can be installed;
│     ├─ pymatgen 2020.10.20 would require
│     │  ├─ python >=3.6,<3.7.0a0 , which can be installed;
│     │  └─ python_abi 3.6.* *_cp36m, which can be installed;
│     ├─ pymatgen 2020.10.20 would require
│     │  ├─ python >=3.7,<3.8.0a0 , which can be installed;
│     │  └─ python_abi 3.7.* *_cp37m, which can be installed;
│     ├─ pymatgen 2020.10.20 would require
│     │  ├─ python >=3.8,<3.9.0a0 , which can be installed;
│     │  └─ python_abi 3.8.* *_cp38, which can be installed;
│     ├─ pymatgen 2020.10.20 would require
│     │  ├─ python >=3.9,<3.10.0a0 , which can be installed;
│     │  └─ python_abi 3.9.* *_cp39, which can be installed;
│     └─ pymatgen [2020.11.11|2020.12.3] would require
│        └─ python >=3.9,<3.10.0a0 , which can be installed;
├─ pymatgen 2020.10.20** , which can be installed (as previously explained);
└─ python 3.10**  is not installable because there are no viable options
   ├─ python 3.10.8 conflicts with any installable versions previously reported;
   └─ python [3.10.0|3.10.1|...|3.10.9] would require
      └─ python_abi 3.10.* *_cp310, which conflicts with any installable versions previously reported.

When I install both in my own computer using ‘pip install aiida-core aiida-vasp’ it runs normally. I think that there might be some incompatibility between aiida-vasp and aiida-core.services.

Thanks in advance!

2

Hi @DoriniTT! I’m not much of a conda/mamba user I’m afraid. But looking at the output the conflict seems to be with the Python version and pymatgen<=2020.12.3 as required by aiida-vasp. Indeed, that pymatgen version doesn’t seem to suppourt Python 3.10 yet:

(even Python 3.9 isn’t supported).

Looking into this some more, it’s probably related to the fact that the conda-forge feedstock is outdated for aiida-vasp, see:

https://github.com/conda-forge/aiida-vasp-feedstock/pulls

To explain, every PyPI release also requires merging a PR into the feedstock to provide support for conda installations via conda-forge. If this isn’t done, that release can’t be installed with conda-forge. So the latest conda-forge version of the aiida-vasp package is v2.1.1, see:

https://anaconda.org/conda-forge/aiida-vasp

And I’m assuming that still was running aiida-core v1.X, so the pymatgen version would be quite old.

I’ll touch base with the feedstock maintainer and see if I can’t take over maintenance, or gently ask the aiida-vasp plugin developers to do so. :slight_smile:

3

Hi Marnik!

Thanks a lot for the explanation, I’m not a conda/mamba user either, so I didn’t grasp the root of the problem. Now it is clear to me. Since I think there is no workaround for the machine that I have access, I think I’ll try to install the old version of aiida-core and aiida-vasp to get things started. I’ll keep an eye on the updates regarding conda-forge and aiida-vasp, please let me know when you have news on this matter. :slight_smile:
Have a nice day!
Kind regards,
Thiago

4

Hi Marnik,

I got the solution to this problem from the aiida-vasp support channel and wanted to post here for the record.
It is quite simple. You can install aiida-core and aiida-core.services normally using conda:

mamba create -n aiida -c conda-forge aiida-core aiida-core.services
mamba activate aiida

Then install aiida-vasp with pip normally inside the conda environment:

pip install aiida-vasp

The only thing to consider is to remember to avoid using conda again in the same environment as it can make changes that pip is not aware of.

5

Thanks for reporting back @DoriniTT! Indeed, you can mix package managers, but I’ve had to troubleshoot some pretty messed up environments from people doing this, so I try to avoid it. ^^ But indeed it probably works fine as long as you’re careful!

I’ve been added as a maintainer on the aiida-vasp feedstock, but unfortunately not yet on some of the dependencies (e.g. parsevasp). Once I’m added there I can update all the feedstocks and make aiida-vasp installable again via conda.

6

I can imagine! It works as long as you are very careful :slightly_smiling_face:

Ok! Thank you very much!