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21 Open 28 Closed
21 Open 28 Closed
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Issues list

handle UCs with substitutions affecting charges across PBC enhancement New feature or request
#57 opened Aug 10, 2023 by punkpony
progress bar writes to new line
#56 opened Aug 10, 2023 by punkpony
@hp115
keyword for naming the output folder
#55 opened Aug 10, 2023 by punkpony
@hp115
new built handling of old files
#54 opened Aug 10, 2023 by punkpony
@hp115
Inserting -1 Na atoms
#53 opened Aug 10, 2023 by punkpony
@hp115
if crashes temp files deleted - better keep
#52 opened Aug 10, 2023 by punkpony
@hp115
1
check new UC cells
#51 opened Aug 10, 2023 by punkpony
@punkpony
allow entry of charge value as '+4'
#50 opened Aug 10, 2023 by punkpony
@hp115
make builder/tests a developer test only
#49 opened Aug 10, 2023 by punkpony
@hp115
claycode documentations + tutorials online documentation Improvements or additions to documentation
#46 opened Jul 19, 2023 by punkpony
@punkpony
GROMACS raised error code 1! <- unclear bug Something isn't working
#37 opened Jul 3, 2023 by punkpony
@hp115
output to the screen during run tidy up keep things organised plz
#35 opened Jul 3, 2023 by punkpony
@hp115
Force fields for release bug Something isn't working tidy up keep things organised plz
#33 opened Jun 13, 2023 by punkpony
@hp115
Clean up the ClayCode - remove things that do not belong tidy up keep things organised plz
#32 opened Jun 9, 2023 by punkpony
6 tasks
@hp115
1
branches keep tidy tidy up keep things organised plz
#30 opened Jun 9, 2023 by punkpony
@hp115
add unit testing w pytest enhancement New feature or request
#25 opened Jun 1, 2023 by punkpony
@hp115
tutorial/ user guide work documentation Improvements or additions to documentation
#24 opened May 18, 2023 by punkpony
@punkpony
1
check UC matching by the size (e.g 5% diff acceptable)
#18 opened May 15, 2023 by punkpony
@hp115
Add simulation input generator enhancement New feature or request
#9 opened Apr 13, 2023 by hp115
@hp115
1
Add docstrings
#8 opened Feb 21, 2023 by hp115
@hp115
Add analysis to ClayCode enhancement New feature or request
#1 opened Feb 16, 2023 by hp115
2 tasks
@hp115
2
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