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Implement a class to manage a global run configuration #6

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yakutovicha opened this issue Dec 20, 2023 · 0 comments · Fixed by #37
Closed

Implement a class to manage a global run configuration #6

yakutovicha opened this issue Dec 20, 2023 · 0 comments · Fixed by #37
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yakutovicha commented Dec 20, 2023 •
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Currently, the input file of the leed program looks something like below:

# Sample input file for
c: Ru(0001) + p(r3xr3)-2O
# bulk unit cell parameters
a1: 1.3525 -2.3426 0.0000
a2: 1.3525 2.3426 0.0000
a3: 0.0000 0.0000 -4.2800
# superstructure matrix
m1: 2. 1.
m2: -1. 1.
#
# Overlayer Atoms:
# O atoms on hcp site
po: O_H2O 2.7050 0.0000 4.3100 dr3 0.05 0.05 0.05
po: O_H2O 1.3525 2.3426 4.1900 dr3 0.05 0.05 0.05
# Ru atoms of the first layer
po: /home/CLEED/PHASE/Ru.phs 0.0000 0.0000 2.0400 dr1 0.0707
po: /home/CLEED/PHASE/Ru.phs 2.7050 0.0000 2.0500 dr1 0.0707
po: /home/CLEED/PHASE/Ru.phs 1.3525 2.3426 2.1100 dr1 0.0707
#
# Bulk layer Atoms:
pb: /home/CLEED/PHASE/Ru.phs 0.0000 -1.5617 0.0000 dmt 400. 101. 200.
pb: /home/CLEED/PHASE/Ru.phs 0.0000 0.0000 -2.1400 dmt 400. 101. 200.
# NON-GEOMETRIC PARAMETERS:
# optical potentials
vr: -13.00
vi: 4.50
# energies
ei: 32.
ef: 260.1
es: 4.
# angles of incidence
it: 0.
ip: 0.
# epsilon, lmax
ep: 1.e-4
lm: 8

Ideally, we should switch to YAML input and provide a proper Python class to manage the setup.
@yakutovicha yakutovicha changed the title Implement a class to manage input configuration for the cleed program Implement a class to manage a global run configuration Dec 21, 2023
@baffelli baffelli linked a pull request Jan 10, 2024 that will close this issue
Implement a class to manage a global run configuration #37
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@yakutovicha yakutovicha mentioned this issue Jan 10, 2024
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Implement a class to manage a global run configuration empa-scientific-it/cleedpy
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@yakutovicha @baffelli