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30 Open 51 Closed
30 Open 51 Closed
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Issues list

Move to atomate2 testing utils
#199 opened Nov 6, 2024 by JaGeo
1
Check out UnconvergedErrorHandler or NonConvergingErrorHandler for relaxmakers
#195 opened Nov 5, 2024 by QuantumChemist
1
Getting rid of phonon_static_energy_maker, combining Relaxation steps from phonon and rattling part
#191 opened Nov 4, 2024 by JaGeo
Add a FAQ
#190 opened Oct 31, 2024 by QuantumChemist
Provide finetuning option for phonons based on MACE-MP-0
#178 opened Oct 23, 2024 by JaGeo
1
@JaGeo
1
Any idea how to automatically adjust the end line in index.md?
#173 opened Oct 23, 2024 by QuantumChemist
Clean up parameters of the class and in make
#165 opened Oct 22, 2024 by JaGeo
@QuantumChemist
5
better storing of all the different xyz files
#160 opened Oct 22, 2024 by QuantumChemist
1
set VASP makers to force_overwrite ?
#153 opened Oct 18, 2024 by QuantumChemist
MACE atomate2 interface
#150 opened Oct 17, 2024 by QuantumChemist
@QuantumChemist
Robust (GAP) fitting parameters for the whole workflow as a default
#149 opened Oct 17, 2024 by QuantumChemist
Incompatibility with torch version 2.4.1
#142 opened Oct 10, 2024 by YuanbinLiu
6
Custodian validators instead of handlers to avoid DFT errors
#141 opened Oct 10, 2024 by JaGeo
Provide information to users if non-python binaries like julia / buildcell not found in environment enhancement New feature or request
#137 opened Oct 8, 2024 by naik-aakash
4
Julia ACEpotentials dependencies Pull requests that update a dependency file question Further information is requested
#136 opened Oct 8, 2024 by naik-aakash
2
Need to seperate different MLIPs enhancement New feature or request
#133 opened Oct 8, 2024 by naik-aakash
3
move to src layout enhancement New feature or request
#131 opened Oct 7, 2024 by naik-aakash
1
@QuantumChemist
Python 3.12
#113 opened Sep 28, 2024 by JaGeo
Naming conventions in the RSS flows
#101 opened Sep 9, 2024 by vlderinger
@YuanbinLiu
2
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
#86 opened Jul 30, 2024 by JaGeo
non-urgent todos regarding the MLIPs in autoplex
#77 opened Jul 3, 2024 by QuantumChemist
1 of 2 tasks
add fixed displacements as new rattle method
#70 opened Jun 13, 2024 by QuantumChemist
2
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