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cmelab
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morphct
GNU General Public License v3.0
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Raises an error when all carriers are discarded
#51
chemicalfiend
opened
4 months ago
1
New acceptor molecule workflow needs a tweak to the indexing
#50
JimmyRushing
opened
2 years ago
1
Carrier history
#49
JimmyRushing
opened
2 years ago
1
some updates to this workflow.
#48
JimmyRushing
closed
2 years ago
1
needed an mp import
#47
JimmyRushing
closed
2 years ago
0
changed the mp for dimer and single calcs
#46
JimmyRushing
closed
2 years ago
0
Fixed up some multi-processing
#45
JimmyRushing
closed
2 years ago
1
Made the hop histogram better
#44
JimmyRushing
opened
2 years ago
1
increased the font on donor_hopping_rate_clusters.png plot
#43
JimmyRushing
closed
2 years ago
1
results.csv could be better
#42
JimmyRushing
opened
2 years ago
0
Msd plot was ugly
#41
JimmyRushing
closed
2 years ago
1
Small typo fix in kmc_analyze
#40
JimmyRushing
closed
2 years ago
1
Update examples to use GRiTS
#39
jennyfothergill
opened
2 years ago
1
Update morphCT container build
#38
jennyfothergill
closed
2 years ago
0
Multiprocessing fix
#37
JimmyRushing
closed
2 years ago
1
Multiprocessing fix
#36
JimmyRushing
closed
2 years ago
2
Multiprocessing fix for large runs
#35
JimmyRushing
closed
2 years ago
2
"ocuts not defined."
#34
JimmyRushing
closed
2 years ago
1
Update `snap_molecule_indices` or use function from cmeutils?
#33
JimmyRushing
opened
2 years ago
1
Changed the _set_center function to use freuds functionality. see iss…
#32
JimmyRushing
closed
2 years ago
1
Fix `_set_center` function in chromophores.py
#31
jennyfothergill
closed
2 years ago
1
Need to have an option to save more data.
#30
JimmyRushing
opened
2 years ago
1
Saving simulation data at the end of the process like this means you only save the data if every step of kmc_analyze goes off without a hitch.
#29
JimmyRushing
opened
2 years ago
0
Add units to this output
#28
JimmyRushing
opened
3 years ago
2
Idea: use gsd format to log charge movement?
#27
jennyfothergill
opened
3 years ago
0
Zero TI
#26
JimmyRushing
closed
2 years ago
4
Two new notebook tutorial rough drafts.
#25
JimmyRushing
closed
2 years ago
2
New tutorials
#24
JimmyRushing
closed
3 years ago
2
Remove multiprocessing as default
#23
jennyfothergill
closed
2 years ago
1
add tagged build
#22
jennyfothergill
closed
3 years ago
0
added self.carrier_data to system
#21
JimmyRushing
closed
2 years ago
1
not sorting msd_stderrs when sorting msds
#20
jennyfothergill
opened
3 years ago
2
why are we getting negative mobilities?
#19
JimmyRushing
closed
3 years ago
18
Fixed two typos in examples/workflow-p3ht.ipynb. Added combine = True
#18
JimmyRushing
closed
3 years ago
3
make signac workflow
#17
jennyfothergill
closed
3 years ago
1
add tagged builds
#16
jennyfothergill
closed
3 years ago
0
Add precommit
#15
jennyfothergill
opened
3 years ago
0
Add readthedocs
#14
jennyfothergill
opened
3 years ago
0
Add test with acceptors
#13
jennyfothergill
opened
3 years ago
0
voronoi analysis detecting pairs between donor-acceptor
#12
jennyfothergill
closed
3 years ago
0
Make charges work with pair calculations
#11
jennyfothergill
closed
3 years ago
0
Add a charges argument to QCC calcs
#10
jennyfothergill
closed
3 years ago
3
Explore functionality for handling inputs that don't need to be converted in chromophores.py
#9
JimmyRushing
closed
3 years ago
2
Add charge kwarg
#8
JimmyRushing
closed
3 years ago
6
Dig in to `get_dist_cutoff` function
#7
jennyfothergill
opened
3 years ago
0
Add citation for reorganization energy default to docstring
#6
jennyfothergill
closed
3 years ago
1
trying to get codecov for main branch
#5
jennyfothergill
closed
3 years ago
1
Feat/container
#4
jennyfothergill
closed
3 years ago
0
Feat/pyscf
#3
jennyfothergill
closed
3 years ago
7
black with line length 80
#2
jennyfothergill
closed
3 years ago
0
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