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18 Open 77 Closed
18 Open 77 Closed
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Issues list

How to interpret the clusters with different function ids ?
#501 opened Nov 1, 2024 by txy159
1 task done
[Bug]: smol.moca.SampleContainer requested more memory than the specified number of steps. bug Something isn't working triage
#481 opened Jul 28, 2024 by qchempku2017
2 of 4 tasks
@lbluque @qchempku2017 @kamronald
2
[Bug]: failure in representing cluster scene with crystal_toolkit bug Something isn't working triage
#480 opened Jul 28, 2024 by qchempku2017
2 of 4 tasks
@lbluque @qchempku2017 @kamronald
1
[Bug]: Fail to parse the element or species on prim cell bug Something isn't working
#475 opened Jul 3, 2024 by ghalibalfaza
2 of 4 tasks
5
[Bug]: _gen_composition_ordered_occu in /smol/capp/generate/random.py composition check bug Something isn't working
#471 opened Apr 25, 2024 by mstapelberg
2 of 4 tasks
1
Note for using the Landau-Wang entropy
#438 opened Nov 1, 2023 by Jeff-oakley
6
[Feature Request]: Quick class method to get cluster count and cluster composition
#436 opened Oct 27, 2023 by Jeff-oakley
1 task done
7
Allow setting number of omp threads at the sampler level enhancement New feature or request
#372 opened Jun 6, 2023 by lbluque
@lbluque
Enable printing ClusterExpansion as a latex table documentation Improvements or additions to documentation enhancement New feature or request
#364 opened May 8, 2023 by qchempku2017
@qchempku2017
1
Improve monte-carlo speed further by reducing python overheads enhancement New feature or request
#327 opened Feb 1, 2023 by qchempku2017
@lbluque @qchempku2017
Cross-sublattice swaps enhancement New feature or request
#311 opened Jan 13, 2023 by qchempku2017
@lbluque @AnandoUS @qchempku2017
Complaints on the naming of "enthalpy" in moca code review Discussion and review of a specific source file documentation Improvements or additions to documentation
#295 opened Dec 8, 2022 by qchempku2017
@lbluque @qchempku2017
1
Documentation issues documentation Improvements or additions to documentation
#201 opened May 9, 2022 by MarDiehl
2
Traces as numpy structured arrays enhancement New feature or request
#157 opened Feb 28, 2022 by lbluque
@lbluque
Ewald energies and energy differences from EwaldTerm do not match EwaldSummation for charged cells bug Something isn't working
#155 opened Feb 22, 2022 by lbluque
@lbluque @zhongpc
A more convenient convenience method to create a sampler! enhancement New feature or request wontfix This will not be worked on
#136 opened Sep 2, 2021 by lbluque
1
Cached supercell orbit mappings can make structurewrangler/clustersubspace json files very large
#119 opened Feb 13, 2021 by lbluque
ensemble.processor.occupancy_from_structure not reproducing expected occupancy? bug Something isn't working wontfix This will not be worked on
#111 opened Jan 18, 2021 by juliayang
3
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