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casm-calc --setup no longer work for Quantum Espresso?

1

Hi there, I was recently learning how to use CASM with QE as the calculator. I followed the help message from `casm status -n`, and set up 'relax.json', 'SPECIES', and...

wuziqi-cmu

[WIP] Import fix

1

I have fixed the import error caused by an existing `properties.calc.json` as described in #320. I fixed the segfault for empty force in #313. For an empty `value` field like...

xivh

casm import prepends "prim:" to "properties_origin" in import_report

2

When I do a casm import, CASM prepends "prim:" to the "properties_origin" filepath in the import_report (ie. "properties_origin" : "prim:/casmroot/path/to/properties.calc.json"). This appears to occur when the imported structures maps to...

jli5373

1) Pure states are not in the hull data. 2) how can i get the ECI/multiplicity plot?

5

from casm.project import Project, Selection, write_eci from casm.learn import open_halloffame, open_input, checkhull, to_json import pandas import matplotlib.pyplot as plt casm_learn_input = 'fit.json' selection = 'train' input = open_input(casm_learn_input) hall =...

darjaved

vasp.relax.report related issue

19

hii, i am getting error as " TypeError: properties() missing 1 required positional argument: 'calcdir'" when i try to use vasp.relax.report in the calculation directory. i am using the latest...

darjaved

TypeError in running VASP.relax.report (CASM version 1.2.0)

4

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...

arpitap112

configurations missing from enumeration output

1

The enumeration output file seems to be missing some configurations that were generated from a larger supercell and then added to the project in primitive form. For example, with these...

xivh

import from 0.3 to 1.2.0 not importing properties, only structure.json

1

Trying to run 'casm import -s import_settings.json -b vasp_properties.txt' in v1.2.0 for data from v0.3 is not working. It only generates a structure.json but doesn't copy the properties.calc.json/relax.json so casm-calc...

jli5373

casm import seg faults when force value is empty (in properties.calc.json)

1

In CASMv1.2.0, I'm running casm import (from properties.calc.jsons) and it seg faults when the properties.calc.json has an empty [] value for the force. I've attached the problematic properties.calc.json file in...

jli5373

conflict mapping using "deformation_cost" does not work

3

When updating completed calculations using ```casm update```, I would like to deformation_cost instead of CASM's default minimum energy for conflict resolution. According to ```casm update --desc``` this is done by...

damienlkj