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18 Open 20 Closed
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Issues list

Add the option to change the probability of the atom type occurence enhancement New feature or request
#77 opened Nov 12, 2024 by gasevic
Change the handling of element_composition enhancement New feature or request
#76 opened Nov 12, 2024 by gasevic
Set number of "unique" atom types enhancement New feature or request
#75 opened Nov 12, 2024 by gasevic
Increase electronic temperature for Fermi smearing when using xTB enhancement New feature or request
#71 opened Nov 6, 2024 by marcelmbn
@marcelmbn @jonathan-schoeps
Documentation required documentation Improvements or additions to documentation
#67 opened Oct 19, 2024 by marcelmbn v1.0.0
@marcelmbn @jonathan-schoeps
Specification of temporary directory development Only related for development purposes, and not for production level. enhancement New feature or request
#66 opened Oct 18, 2024 by lukaswittmann
2
Limit to element_composition algorithm Related to the back-end algorithm for generating the mindless molecules. bug Something isn't working enhancement New feature or request
#63 opened Oct 15, 2024 by hoelzerC
@jonathan-schoeps
2
Element-specific scaling of vdW radii algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
#59 opened Oct 9, 2024 by marcelmbn
1
Output of forbidden elements shows the array instead of the number of the element. bug Something isn't working
#57 opened Oct 8, 2024 by jonathan-schoeps
@jonathan-schoeps
-- lower priority -- Parallelization over number of molecules instead of trials per molecule enhancement New feature or request
#56 opened Oct 8, 2024 by marcelmbn
Generate template mindlessgen.toml enhancement New feature or request
#54 opened Oct 7, 2024 by marcelmbn
Transparent information flow from external program to the user enhancement New feature or request
#47 opened Sep 25, 2024 by jonathan-schoeps
@marcelmbn @jonathan-schoeps
Avoiding 2D-like structures which are just a "chain" of atoms enhancement New feature or request
#46 opened Sep 25, 2024 by marcelmbn
@marcelmbn
Automated conformer search and ensemble generation with CREST data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request
#18 opened Aug 27, 2024 by marcelmbn
@jonathan-schoeps
Randomized metal high spin complex generation algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
#17 opened Aug 27, 2024 by marcelmbn v1.0.0
GP3 fit set preparation data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request
#6 opened Aug 20, 2024 by marcelmbn v1.0.0
@jonathan-schoeps
Generate larger mindless molecules algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
#5 opened Aug 20, 2024 by marcelmbn v1.0.0
1
@jonathan-schoeps
2
Bypassing reduction to one fragment and instead printing optimized fragments on their own data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request
#2 opened Aug 16, 2024 by marcelmbn v1.0.0
@marcelmbn
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