srmnitc
commented
7 months ago @ZAhra-Rjz Thanks! Unfortunately the example you are running is an outdated one. Please try one from here prefixed with example_01 to example_12
Closed ZAhra-Rjz closed 7 months ago
Hi, In order to get familiar with calphy I tried to run the example file in the calphy package for ZrCu. when I run the input file, I got this error:
Traceback (most recent call last): File "/home/zar/.conda/envs/calphy/bin/calphy", line 33, in
sys.exit(load_entry_point('calphy==1.3.7', 'console_scripts', 'calphy')())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/zar/.conda/envs/calphy/lib/python3.11/site-packages/calphy-1.3.7-py3.11.egg/calphy/kernel.py", line 165, in main
run_jobs(args["input"])
File "/home/zar/.conda/envs/calphy/lib/python3.11/site-packages/calphy-1.3.7-py3.11.egg/calphy/kernel.py", line 55, in run_jobs
calculations = read_inputfile(inputfile)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/zar/.conda/envs/calphy/lib/python3.11/site-packages/calphy-1.3.7-py3.11.egg/calphy/input.py", line 548, in read_inputfile
outfile = _convert_legacy_inputfile(file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/zar/.conda/envs/calphy/lib/python3.11/site-packages/calphy-1.3.7-py3.11.egg/calphy/input.py", line 603, in _convert_legacy_inputfile
reference_phase = np.atleast_1d(ci['reference_phase'])
~~^^^^^^^^^^^^^^^^^^^
KeyError: 'reference_phase'
and this is the input script: element: ['Zr', 'Cu'] mass: [91.224, 63.546] calculations:
md: pair_style: eam/fs pair_coeff: " /home/calphy/examples/ZrCu_EAM_test/ZrCu/ZrCu.eam.fs Zr Cu" timestep: 0.001 tdamp: 0.1 pdamp: 0.1 te: 25000 ts: 50000
queue: scheduler: local cores: 4 commands:
Can you tell me what is the problem? Thank you