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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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v.0.4.1
#73
97gamjak
closed
11 hours ago
1
Refactor and Enhance information in LogOutputFile
#72
97gamjak
closed
17 hours ago
1
Merge Dev into Main
#71
97gamjak
closed
2 days ago
1
Feature/mshake
#70
97gamjak
closed
2 days ago
1
Feature/opt
#69
97gamjak
closed
2 days ago
1
Feature/mace
#68
97gamjak
closed
3 days ago
1
Docs: Updated installation.rst and generalUsage.rst documentation
#67
Lucky-Armin
opened
6 days ago
1
STEEPEST-DESCENT working
#66
97gamjak
closed
6 days ago
1
Feature/mace
#65
97gamjak
closed
1 week ago
1
Feature/opt
#64
97gamjak
closed
1 week ago
1
Implementation of opt related classes
#62
97gamjak
closed
2 weeks ago
1
Feat: Added one layer of inheritance to engine type classes
#61
97gamjak
closed
2 weeks ago
1
Feature Parsing Opt keys in input file
#60
97gamjak
closed
2 weeks ago
0
Feature/mshake
#59
97gamjak
closed
2 weeks ago
2
fix qm_forces and stress_tensor file now deleted after reading them f…
#58
97gamjak
closed
3 weeks ago
1
Update to docs/sphinx/src/userGuide/inputFile.rst
#57
Lucky-Armin
closed
4 weeks ago
1
Feature/integrationtests
#56
galjos
closed
4 weeks ago
1
Add Dipolar Coupling Constraints
#55
97gamjak
opened
1 month ago
0
Add J-Coupling Constraints
#54
97gamjak
opened
1 month ago
0
Feature/qmmm
#53
97gamjak
closed
1 month ago
0
Revert "Feature/qmmm"
#52
97gamjak
closed
1 month ago
0
Feature/qmmm
#51
97gamjak
closed
1 month ago
0
Kokkos impl potential and integrator
#50
galjos
closed
1 month ago
1
Feature/write buffer
#49
galjos
closed
1 month ago
1
Update README.md
#48
Lucky-Armin
closed
1 month ago
2
Bug report: `qm_loop_time_limit` is not working properly
#47
stkroe
closed
1 month ago
4
Implement Temperature Ramp
#46
97gamjak
closed
1 month ago
0
Metadata in Traj Files
#45
97gamjak
opened
1 month ago
0
Implement Energy File Metadata
#44
97gamjak
opened
1 month ago
1
cmake update version disregarding change of source files
#43
97gamjak
opened
7 months ago
0
SIGINT termination with DFTB+
#42
galjos
closed
7 months ago
0
full anisotropic coupling including angles
#41
97gamjak
closed
7 months ago
0
temperature coupling between beads
#40
97gamjak
opened
7 months ago
0
check MPI for RPMD
#39
97gamjak
closed
1 month ago
0
implement vdw long range correction
#38
97gamjak
opened
7 months ago
0
test cases MPI
#37
97gamjak
opened
7 months ago
0
test cases SINUGLARITY/STATIC BUILDS
#36
97gamjak
opened
7 months ago
0
check if cmake install works
#35
97gamjak
closed
1 month ago
0
Cleanup tools
#34
97gamjak
closed
1 month ago
0
mpi singularity version
#33
97gamjak
closed
7 months ago
0
Feature/trajalyzer
#32
galjos
closed
7 months ago
3
add branching model guide for developers and contributors
#31
97gamjak
closed
7 months ago
0
Git flow setup
#30
galjos
closed
7 months ago
0
make random components mpi safe
#29
97gamjak
closed
8 months ago
0
tools -linput not found
#28
galjos
closed
8 months ago
0
add installation guide to gh pages
#27
97gamjak
closed
7 months ago
0
integration tests
#26
97gamjak
opened
8 months ago
0
reference manual
#25
97gamjak
opened
8 months ago
0
make engine.run routine
#24
97gamjak
closed
1 year ago
0
rename outputdata
#23
97gamjak
closed
1 year ago
0
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