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MolarVerse
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PQ
https://molarverse.github.io/PQ/
GNU General Public License v3.0
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Erroneous Rotations: NVT MD with SHAKE/RATTLE, Single Molecule in Large Box
#96
BenediktHoerfarter
opened
23 hours ago
1
New version 0.5.0
#95
galjos
closed
1 month ago
1
Add error documentation if mshake_file is erroneous
#94
BenediktHoerfarter
opened
1 month ago
0
Isotropy setting "full_anisotropic" not functional
#93
BenediktHoerfarter
opened
1 month ago
0
Bug: feature/noe_constraints - J-Couplings topology throws Segmentation fault
#92
stkroe
opened
2 months ago
0
Docs: Added information about thermostats
#91
Lucky-Armin
closed
2 months ago
1
Feature: Added input file keyword for timings file
#90
Lucky-Armin
closed
2 months ago
1
Add references for QM Progs
#89
Lucky-Armin
opened
4 months ago
0
Docs: Updated the inputFile.rst file
#88
Lucky-Armin
closed
4 months ago
0
Feature/hybrid calc
#87
97gamjak
closed
4 months ago
1
Feature/hybrid calc
#86
97gamjak
closed
4 months ago
1
Feature/engine refactor
#85
97gamjak
closed
4 months ago
0
Hotfix/analytic triclinic imaging
#84
97gamjak
closed
4 months ago
1
Tests: DFTBPlus integration
#83
galjos
opened
4 months ago
3
Hotfix/0.4.4 Anisotropic NPT calculations
#82
97gamjak
closed
4 months ago
0
fix: sign of stress tensor in ase runner
#81
97gamjak
closed
4 months ago
0
Hotfix/0.4.3 MACE NPT calculations
#80
97gamjak
closed
4 months ago
1
Major Clean up finished
#79
97gamjak
closed
4 months ago
1
Option to write in extended xyz
#78
csav3420
opened
4 months ago
2
fixed: .rst file NH chain information
#77
97gamjak
closed
4 months ago
0
Hotfix/0.4.2
#76
97gamjak
closed
4 months ago
1
NH-Chain Info not printed in .rst
#75
Lucky-Armin
closed
4 months ago
1
libpotential clean up
#74
97gamjak
closed
4 months ago
1
v.0.4.1
#73
97gamjak
closed
4 months ago
1
Refactor and Enhance information in LogOutputFile
#72
97gamjak
closed
5 months ago
1
Merge Dev into Main
#71
97gamjak
closed
5 months ago
1
Feature/mshake
#70
97gamjak
closed
5 months ago
1
Feature/opt
#69
97gamjak
closed
5 months ago
1
Feature/mace
#68
97gamjak
closed
5 months ago
1
Docs: Added output and setup file documentation + changes to the input file documentation
#67
Lucky-Armin
closed
4 months ago
1
STEEPEST-DESCENT working
#66
97gamjak
closed
5 months ago
1
Feature/mace
#65
97gamjak
closed
5 months ago
1
Feature/opt
#64
97gamjak
closed
5 months ago
1
Implementation of opt related classes
#62
97gamjak
closed
5 months ago
1
Feat: Added one layer of inheritance to engine type classes
#61
97gamjak
closed
5 months ago
1
Feature Parsing Opt keys in input file
#60
97gamjak
closed
5 months ago
0
Feature/mshake
#59
97gamjak
closed
5 months ago
2
fix qm_forces and stress_tensor file now deleted after reading them f…
#58
97gamjak
closed
5 months ago
1
Update to docs/sphinx/src/userGuide/inputFile.rst
#57
Lucky-Armin
closed
5 months ago
1
Feature/integrationtests
#56
galjos
closed
5 months ago
1
Add Dipolar Coupling Constraints
#55
97gamjak
opened
6 months ago
0
Add J-Coupling Constraints
#54
97gamjak
opened
6 months ago
0
Feature/qmmm
#53
97gamjak
closed
6 months ago
0
Revert "Feature/qmmm"
#52
97gamjak
closed
6 months ago
0
Feature/qmmm
#51
97gamjak
closed
6 months ago
0
Kokkos impl potential and integrator
#50
galjos
closed
6 months ago
1
Feature/write buffer
#49
galjos
closed
6 months ago
1
Update README.md
#48
Lucky-Armin
closed
6 months ago
2
Bug report: `qm_loop_time_limit` is not working properly
#47
stkroe
closed
6 months ago
4
Implement Temperature Ramp
#46
97gamjak
closed
6 months ago
0
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