issues
search
MolarVerse
/
PQAnalysis
PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
4
stars
2
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Update docs.yml
#55
97gamjak
closed
1 month ago
2
Update pylint.yml
#54
97gamjak
closed
1 month ago
2
Dev
#53
97gamjak
closed
1 month ago
2
Feature/beartype exceptions2
#52
97gamjak
closed
1 month ago
2
Feature/format yapf
#51
97gamjak
closed
1 month ago
2
Feature/beartype exceptions
#50
97gamjak
closed
1 month ago
2
Feature/combine cli
#49
97gamjak
closed
1 month ago
2
Feature/beartype exceptions
#48
97gamjak
closed
1 month ago
2
Feature/window_generator
#47
galjos
closed
1 month ago
2
Test empty rule Handling of all readers
#46
galjos
opened
1 month ago
2
Update issue templates
#45
97gamjak
closed
1 month ago
0
Logger Stacktrace
#44
97gamjak
opened
1 month ago
0
Molecular selection for the use of the center of mass as target in the MSD
#43
stkroe
closed
1 month ago
3
RDFLogFile
#42
97gamjak
opened
1 month ago
0
Feature/beartype exceptions
#41
97gamjak
closed
1 month ago
2
Combine CLIs
#40
galjos
closed
1 month ago
0
Add pylint as dependency?
#39
galjos
closed
1 month ago
1
Feature/beartype exceptions
#38
97gamjak
closed
2 months ago
2
pylint cicd changed
#37
97gamjak
closed
2 months ago
2
Bugfix/logger
#36
97gamjak
closed
2 months ago
2
Reraise Beartype Exceptions
#35
97gamjak
closed
1 month ago
0
Window Frames Generator from File
#34
97gamjak
closed
1 month ago
0
feat: add window method to Trajectory class
#33
galjos
closed
2 months ago
3
implemented sel from rst file to list
#32
97gamjak
closed
2 months ago
2
added feature select from restart file
#31
97gamjak
closed
2 months ago
2
Bugfix/gpumd atomicnames
#30
97gamjak
closed
2 months ago
2
markdown problem in pylint pr-comment fixed
#29
97gamjak
closed
2 months ago
2
Feature/pylint
#28
97gamjak
closed
2 months ago
2
Units package
#27
97gamjak
opened
2 months ago
0
units should be fixed now
#26
97gamjak
closed
2 months ago
1
Feature/cicd
#25
97gamjak
closed
2 months ago
6
added cicd for codecov in an enhanced way
#24
97gamjak
closed
2 months ago
1
Bugfix/nep case sensitivity
#23
97gamjak
closed
2 months ago
0
Nep needs uppercase atom names
#22
benjibre
closed
2 months ago
2
PyTest not working in dev
#21
galjos
closed
2 months ago
5
Update requires-python version in pyproject.toml
#20
galjos
closed
2 months ago
0
Feature/docstr cicd
#19
97gamjak
closed
2 months ago
0
Update bug_report.md
#18
97gamjak
closed
2 months ago
0
Create CODE_OF_CONDUCT.md
#17
97gamjak
closed
2 months ago
0
Update issue templates
#16
97gamjak
closed
2 months ago
0
Update issue templates
#15
97gamjak
closed
2 months ago
0
Throw error when wrong input
#14
benjibre
closed
2 months ago
3
Add box reader
#13
galjos
opened
2 months ago
0
Feature/rdf input file reader
#12
97gamjak
closed
4 months ago
0
input file for rdf
#11
97gamjak
closed
2 months ago
0
input file reade qmcfc
#10
97gamjak
opened
6 months ago
0
Calculate Simulation Time
#9
galjos
opened
7 months ago
0
Energy should contain base-filename
#8
galjos
closed
2 months ago
3
Error message when false MDEngineFormat is given
#7
galjos
closed
7 months ago
0
read moldescriptor file
#6
97gamjak
closed
7 months ago
0
Previous
Next