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unkcpz committed Mar 6, 2022
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1 change: 1 addition & 0 deletions .gitignore
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.*.ipynb

.vscode
pseduos_json_demo/*
7 changes: 7 additions & 0 deletions aiidalab_sssp/parameters/__init__.py
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from importlib import resources

import yaml

from aiidalab_sssp import parameters

DEFAULT_PARAMETERS = yaml.safe_load(resources.read_text(parameters, "ssspapp.yaml"))
14 changes: 14 additions & 0 deletions aiidalab_sssp/parameters/ssspapp.yaml
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---
# Default builder parameters for the SsspAppWorkChain

## Properties
run_delta: true
run_conv_cohesive: true

## Codes
ph_code: ph-6.7@localhost
pw_code: pw-6.7@localhost

## Calculation settings
calc_protocol: test
cri_protocol: efficiency
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