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bjmorgan
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py-sc-fermi
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation energies.
MIT License
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nelect in the DOS object of the tutorial
#38
yuan-gist
closed
3 months ago
2
SC-Fermi Issue
#37
msehabibur
closed
5 months ago
4
'DefectSystem' object has no attribute 'concentration_dict'
#36
msehabibur
closed
5 months ago
7
Quenched Fermi level
#35
yuan-gist
closed
6 months ago
5
metastable defects
#34
alexsquires
opened
1 year ago
3
report readability
#33
alexsquires
opened
1 year ago
0
read nelect in DOS.from_vasprun
#32
alexsquires
closed
1 year ago
1
Jsonable
#31
alexsquires
closed
1 year ago
0
add warning handler for overflows
#30
alexsquires
closed
1 year ago
2
RuntimeWarning: overflow encountered in exp + np.exp(
#29
chentingxi36
closed
1 year ago
5
Saving/loading from disk
#28
zhubonan
closed
1 year ago
2
Proof edits
#27
bjmorgan
closed
1 year ago
0
Proof copy edits
#26
bjmorgan
closed
1 year ago
0
site percentages
#25
alexsquires
closed
1 year ago
0
defect_system.report()
#24
ajgoyal
closed
1 year ago
3
minor suggestions for the "Usage Notes"
#23
ajgoyal
closed
1 year ago
5
Questions about the code
#22
ajgoyal
closed
1 year ago
12
as_dict() method for py_sc_fermi objects
#21
alexsquires
closed
1 year ago
1
"The DOS object" section in the API tutorial
#20
hongzhouye
closed
1 year ago
2
Adding a few examples?
#19
hongzhouye
closed
1 year ago
2
Adding a section on installation instruction to README?
#18
hongzhouye
closed
1 year ago
2
add a warning when defect concentrations are "beyond dilute limit"
#17
alexsquires
closed
1 year ago
0
Spinpol
#16
alexsquires
closed
1 year ago
0
fix spin pol when parsing dos from two arrays
#15
alexsquires
closed
1 year ago
0
Proposed paper edits
#14
bjmorgan
closed
1 year ago
0
update for pep 484 complicance
#13
alexsquires
closed
1 year ago
0
cli updates
#12
alexsquires
closed
2 years ago
0
A typing
#11
alexsquires
closed
2 years ago
0
A typing
#10
alexsquires
closed
2 years ago
0
Request for developer's help on degradation factors
#9
iamcqlin
closed
2 years ago
2
V1.0.0b
#8
alexsquires
closed
2 years ago
0
Changing temperature of defect system gives unexpected results
#7
utf
closed
2 years ago
1
Develop
#6
alexsquires
closed
2 years ago
1
Change `conv` to 1e-20
#5
kavanase
closed
2 years ago
1
unit consitency
#4
alexsquires
closed
2 years ago
1
Indentation error on line 309 (and all subsequent lines) of `defect_system.py`
#3
joebesity
closed
2 years ago
0
SC Fermi compatability
#2
alexsquires
closed
3 years ago
2
Automation and convenience
#1
alexsquires
closed
3 years ago
0