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Merged
nedtaylor merged 126 commits into from
Feb 15, 2025
Merged

Development #32

nedtaylor merged 126 commits into from
Feb 15, 2025

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@nedtaylor
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@nedtaylor nedtaylor commented Jan 29, 2025 •
edited
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Added:

  • More examples
  • Benchmarks

Changed:

  • Improved examples

Fixed:

  • Consideration of image repeat atoms
  • Fortran executable database reading

@nedtaylor
Update format
ffa9976
@nedtaylor
Add files
255dc50
@nedtaylor
Add installation guide
6851be8
@nedtaylor
Add tutorial templates
e9688df
@nedtaylor
Add issue templates
ffeb263
@nedtaylor
Update README
54b16ae
@nedtaylor
Tidy up examples
88a9cf3
@nedtaylor
Update ignore list
fccc79f
@nedtaylor
Handle NaNs in angles and dfs
aaaacf2
@nedtaylor
Add bounds check
03202ef
@nedtaylor
Change host setting
7632d25
@nedtaylor
Add strip null for species setting
df74284
@nedtaylor
Remove unused variable
0f1f8ef
@nedtaylor
Improve gdf printing
8e9640a
@nedtaylor
Change build name
4083bea
@nedtaylor
Fix random placement viable boolean
67ef316
@nedtaylor
Update tutorials
360855b
@nedtaylor
Move readthedocs source files
22ba14f
@nedtaylor
Include docstrings
e14c7a0
@nedtaylor
Update docstrings
93a4644
@nedtaylor
Add more structure handling implement evaluate
6a47a24
@nedtaylor
Add atom division to evaluate
737468c
@nedtaylor
Fix placement methods
c8b4bf9
@nedtaylor
Fix element maps
155338d
@nedtaylor
Add learning examples
2da59f2
@nedtaylor
Add error and warning checks
5edf5c7
@nedtaylor
Add bounding box
d1f2773
@nedtaylor
Fix bounds default
162f496
@nedtaylor
Add unrelaxed structure print
555130a
@nedtaylor
Remove dev print
a4bcb3c
@nedtaylor nedtaylor merged commit 236451f into main Feb 15, 2025
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@nedtaylor nedtaylor deleted the development branch February 15, 2025 10:55
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Successfully merging this pull request may close these issues.

[BUG] Sulphur atoms being placed too close together

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