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prisms-center / CASMcode

First-principles statistical mechanical software for the study of multi-component crystalline solids
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TypeError in running VASP.relax.report (CASM version 1.2.0) #279

Open arpitap112 opened 1 year ago

arpitap112 commented 1 year ago

Dear Developers,

I am a new user of CASM code. I have installed CASM code (version 1.2.0, https://prisms-center.github.io/CASMcode_docs/pages/installation/) in the local machine (Ubuntu 20.04) using the following steps:

  1. Install anaconda3
  2. conda create -n casm \ --override-channels -c prisms-center -c conda-forge \ casm-cpp=1.2.0 python=3
  3. pip install casm-python

The used python version is 3.9.15 and pip version is 22.3.1.

I am following all the steps that the ZrO tutorial (https://prisms-center.github.io/CASMcode_docs/pages/tutorials/) mentions to build a cluster expansion Hamiltonian for binary alloy system. I have successfully generated all the structural configurations and VASP input files for each one using "casm calc --setup". Due to different submission criteria in my supercomputer, I had to use a different submission script to submit all the VASP calculations in the /training/SCEL/CONFIG/calctype.default/. Each folder contains all VASP input and output files including vasprun.xml. I am getting the following error when I use vasp.relax.report command (going into the directory where VASP calculation is performed, vasp.relax.report ./) to create properties.calc.json file.

Begin vasp.relax.report Unable to report properties for directory ./. Please verify that it contains a completed VASP calculation. Traceback (most recent call last): File "/opt/apps/anaconda3/envs/casm/bin/vasp.relax.report", line 8, in main() File "/opt/apps/anaconda3/envs/casm/lib/python3.9/site-packages/casm/scripts/vasp_relax_report.py", line 22, in main output = casm.vaspwrapper.Relax.properties(configdir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: Relax.properties() missing 1 required positional argument: 'calcdir'

I would greatly appreciate any help to resolve this issue. Best, Arpita

seshasaibehara commented 1 year ago
arpitap112 commented 1 year ago

Thank you very much for getting back. I will use cash-calc --report for now and will be on the lookout for the upcoming version.

ghost commented 1 year ago

Hi @seshasaibehara. I'm curious if you have corrected the issues with vasp_relax_report.

Additionally, I'm attempting to use casm import to import a structure along with all of its energetic properties. It seems that casm import —pos properties.calc.json does not work. Do you have the revised tutorial for this command ?

Thanks.

darjaved commented 11 months ago

Hi @seshasaibehara, could you please update, this issue has been resolved or not? and what is the alternate way?