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29 Open 78 Closed
29 Open 78 Closed
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Issues list

Improve iterative phonon workflow and the output of our phonon workflow
#312 opened Dec 29, 2024 by JaGeo
Better handling of user provided yaml files enhancement New feature or request
#305 opened Dec 19, 2024 by naik-aakash
1
@naik-aakash
1
Documentation not updated after refactoring bug Something isn't working documentation Improvements or additions to documentation
#301 opened Dec 18, 2024 by JaGeo
Number of structures generated incorrect when no scale factor provided bug Something isn't working
#300 opened Dec 18, 2024 by naik-aakash
1
Enhance tests for rattled structure generation enhancement New feature or request help wanted Extra attention is needed
#299 opened Dec 18, 2024 by JaGeo
Parity plots in Log scale enhancement New feature or request
#297 opened Dec 17, 2024 by naik-aakash
In unit tests, remove mock_rss and replace it with RssMaker
#293 opened Dec 12, 2024 by QuantumChemist
@YuanbinLiu
Change "relax_cell" to false in ML relaxation
#292 opened Dec 11, 2024 by JaGeo
1
add atom-wise regularization parameter to vasp_ref.extxyz file
#291 opened Dec 10, 2024 by QuantumChemist
write handlers for NELM and NSW values and handling other (exceptional?) situations where the default settings fail
#287 opened Dec 5, 2024 by QuantumChemist
3
Mermaid flowchart in Firefox
#282 opened Nov 29, 2024 by QuantumChemist
Improvement of documentation
#271 opened Nov 26, 2024 by celinehalkali
1
Test coverage in data/rss/utils
#223 opened Nov 12, 2024 by JaGeo
@YuanbinLiu
Unify, improve and create Makers + improve vaspout to extxyz converter
#222 opened Nov 12, 2024 by QuantumChemist
@YuanbinLiu @QuantumChemist
Getting rid of phonon_static_energy_maker, combining Relaxation steps from phonon and rattling part
#191 opened Nov 4, 2024 by JaGeo
@QuantumChemist
Add a FAQ documentation Improvements or additions to documentation
#190 opened Oct 31, 2024 by QuantumChemist
Julia ACEpotentials dependencies Pull requests that update a dependency file question Further information is requested
#136 opened Oct 8, 2024 by naik-aakash
2
Python 3.12
#113 opened Sep 28, 2024 by JaGeo
Better Integration of the different ML methods
#91 opened Aug 8, 2024 by QuantumChemist
2 tasks
@YuanbinLiu @QuantumChemist
1
Increasing test coverage of RSS part
#90 opened Aug 8, 2024 by QuantumChemist
@YuanbinLiu @QuantumChemist
2
formal use of logging
#87 opened Jul 30, 2024 by jla-gardner
2
What to cite section documentation Improvements or additions to documentation
#86 opened Jul 30, 2024 by JaGeo
non-urgent todos regarding the MLIPs in autoplex enhancement New feature or request
#77 opened Jul 3, 2024 by QuantumChemist
1 of 2 tasks
@QuantumChemist
4
add fixed displacements as new rattle method
#70 opened Jun 13, 2024 by QuantumChemist
2
mock ML fit?
#64 opened Jun 7, 2024 by QuantumChemist
6
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