Error when running Cu-Mg example

[latmarat]

Hello, I am trying to run ESPEI for the first time.

I created a conda env and installed ESPEI using conda. I downloaded json and yaml files as well as the contents of the Cu-Mg folder in ESPEI-datasets, renamed it to input-data. After running espei --input espei-in.yaml, I get the errors below. Could you please let me know if I am doing anything wrong?

Thanks!

Traceback (most recent call last):
  File "/Users/latmarat/miniforge3/envs/espenv/bin/espei", line 10, in <module>
    sys.exit(main())
  File "/Users/latmarat/miniforge3/envs/espenv/lib/python3.10/site-packages/espei/espei_script.py", line 307, in main
    run_espei(input_settings)
  File "/Users/latmarat/miniforge3/envs/espenv/lib/python3.10/site-packages/espei/espei_script.py", line 177, in run_espei
    dbf = generate_parameters(phase_models, datasets, refdata, excess_model,
  File "/Users/latmarat/miniforge3/envs/espenv/lib/python3.10/site-packages/espei/paramselect.py", line 517, in generate_parameters
    aliases = extract_aliases(phase_models)
  File "/Users/latmarat/miniforge3/envs/espenv/lib/python3.10/site-packages/espei/utils.py", line 370, in extract_aliases
    aliases = {phase_name: phase_name for phase_name in phase_models["phases"].keys()}
AttributeError: 'list' object has no attribute 'keys'

[bocklund]

What are the contents of your ESPEI-in.yaml and the contents of the phase models file that it points to?

[latmarat]

my project folder (where I run the espei command) is the following :

- espei-in.yaml
- Cu-Mg-input.json
- input-data
-- activity
-- zpf  
-- non-equilibrium-thermochemical
---- BCC_A2
---- CUMG2 
---- etc

espei-in.yaml contents

system:
  phase_models: Cu-Mg-input.json
  datasets: input-data
generate_parameters:
  excess_model: linear
  ref_state: SGTE91
output:
  output_db: cu-mg_dft.tdb

Cu-Mg-input.json contents

{
  "components": ["CU", "MG", "VA"],
  "phases": ["LIQUID"],
  "reference_state": {
    "phases": ["LIQUID"],
    "conditions": {
      "P": 101325,
      "T": 1200,
      "X_CU": 0.0
    }
  },
  "conditions": {
    "P": 101325,
    "T": 1200,
    "X_CU": [0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0.0]
  },

  "output": "ACR_MG",
    "values":   [[[0.0057,0.0264,0.0825,0.1812,0.2645,0.4374,0.5852,0.7296,0.882,1.0]]],
  "reference": "garg1973thermodynamic",
  "comment": "Digitized Figure "
}

Thank you!

[bocklund]

The contents of Cu-Mg-input.json should be

{
  "components": ["CU", "MG", "VA"],
  "phases": {
         "LIQUID" : {
            "sublattice_model": [["CU", "MG"]],
            "sublattice_site_ratios": [1]
         },
         "CUMG2": {
            "sublattice_model": [["CU"], ["MG"]],
            "sublattice_site_ratios": [1, 2]
         },
         "FCC_A1": {
            "sublattice_model": [["CU", "MG"], ["VA"]],
            "sublattice_site_ratios": [1, 1]
         },
         "HCP_A3": {
            "sublattice_site_ratios": [1, 0.5],
            "sublattice_model": [["CU", "MG"], ["VA"]]
         },
         "LAVES_C15": {
            "sublattice_site_ratios": [2, 1],
            "sublattice_model": [["CU", "MG"], ["CU", "MG"]]
         }
    }
}

The phase models file describes the components, phases and their
sublattice models in the system.

What you currently have is a dataset for activity data.

[latmarat]

It worked, thank you!