Skip to content

Issues: grimme-lab/MindlessGen

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

24 Open 20 Closed
24 Open 20 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Subclasses of StructureModModel
#92 opened Nov 28, 2024 by marcelmbn
@jonathan-schoeps
Parent class (abstract!) and subclasses StrucMod for the structure modifications
#91 opened Nov 28, 2024 by marcelmbn
@jonathan-schoeps
TM class for TURBOMOLE interface algorithm Related to the back-end algorithm for generating the mindless molecules.
#90 opened Nov 28, 2024 by marcelmbn
@jonathan-schoeps
StructureModConfig algorithm Related to the back-end algorithm for generating the mindless molecules.
#89 opened Nov 28, 2024 by marcelmbn
@jonathan-schoeps
Call for structure_modification container in main algorithm Related to the back-end algorithm for generating the mindless molecules.
#88 opened Nov 28, 2024 by marcelmbn
@jonathan-schoeps
Adding a Turbomole interface and a symmetrie option to the postprocess algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
#86 opened Nov 25, 2024 by jonathan-schoeps
@jonathan-schoeps
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
ProTip! Type g i on any issue or pull request to go back to the issue listing page.