Ecosyste.ms: Issues

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GitHub / MDAnalysis/transport-analysis issues and pull requests

#56 - Transport Properties using Onsager Formalism

Pull Request - State: open - Opened by rohithsrinivaas 2 months ago - 3 comments

#55 - Possible error in transport analysis?

Issue - State: open - Opened by orionarcher 4 months ago - 5 comments

#54 - Improve EinsteinHelfand class

Pull Request - State: closed - Opened by orionarcher 6 months ago - 3 comments

#53 - Automatically calculate slope with viscosity runner

Issue - State: closed - Opened by orionarcher 6 months ago

#52 - Remove x86 pin in env build

Pull Request - State: closed - Opened by IAlibay 7 months ago - 1 comment

#51 - Fix Simpson Integration Issues

Issue - State: open - Opened by xhgchen 7 months ago

#50 - Remove environment config from CI

Pull Request - State: closed - Opened by IAlibay 9 months ago - 1 comment

#48 - Warn if < 1000 samples collected for MSD

Issue - State: open - Opened by hmacdope 9 months ago - 1 comment

#45 - Duplicate the MDAnalysis MSD implementation here.

Issue - State: open - Opened by hmacdope 9 months ago

#44 - Add conductivity impementation

Issue - State: open - Opened by hmacdope 9 months ago

#43 - Add thermal conductivity

Issue - State: open - Opened by hmacdope 9 months ago

#42 - Remove self_diffusivity_gk_odd

Issue - State: open - Opened by hmacdope 9 months ago

#40 - Reformat `_version.py` w/ line-length 79

Pull Request - State: closed - Opened by xhgchen about 1 year ago - 1 comment

#39 - fix CI for py3.12 issue

Pull Request - State: closed - Opened by IAlibay over 1 year ago - 8 comments

#37 - Register as an MDAKit properly.

Issue - State: closed - Opened by hmacdope over 1 year ago - 1 comment

#36 - Add basic example notebooks for VACF and viscosity

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#35 - Fix VACF docs and enable viscosity docs

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#34 - Fix VACF docs and enable viscosity docs

Issue - State: closed - Opened by xhgchen over 1 year ago

#33 - Make plotting labels customizable

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#32 - Make plotting labels customizable

Issue - State: closed - Opened by xhgchen over 1 year ago

#31 - Correct units for self-diffusivity

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 2 comments

#30 - Correct units for self-diffusivity

Issue - State: closed - Opened by xhgchen over 1 year ago

#29 - Create plotting functions for viscosity function and running viscosity

Pull Request - State: open - Opened by xhgchen over 1 year ago - 1 comment

#28 - Create plotting functions for Einstein-Helfand viscosity

Issue - State: closed - Opened by xhgchen over 1 year ago

#27 - Consider adding FFT support to Einstein-Helfand viscosity

Issue - State: open - Opened by xhgchen over 1 year ago - 1 comment

#26 - Refactor tests to use NumPy vectorized operations

Issue - State: open - Opened by xhgchen over 1 year ago - 1 comment

#25 - Add Einstein-Helfand viscosity implementation

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 3 comments
Labels: enhancement

#24 - Add self-diffusivity calculation

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 11 comments
Labels: enhancement

#23 - Create plotting function for VACF

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 3 comments

#22 - Flatten module organization - remove analysis folder

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#21 - Flatten module organization

Issue - State: closed - Opened by xhgchen over 1 year ago

#20 - Add citations with `sphinxcontrib-bibtex`

Issue - State: open - Opened by hmacdope over 1 year ago - 1 comment

#19 - Write documentation for VACF

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#18 - Add a Green-Kubo conductivity implementation

Issue - State: open - Opened by orionarcher over 1 year ago

#17 - Add a Helfand method viscosity Implementation

Issue - State: closed - Opened by orionarcher over 1 year ago

#16 - Make `tidynamics` a core dependency

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#15 - Make example notebooks

Issue - State: open - Opened by xhgchen over 1 year ago - 1 comment

#14 - Make `tidynamics` core dependency

Issue - State: closed - Opened by hmacdope over 1 year ago - 3 comments

#13 - Allow any ordering of xyz kwarg

Issue - State: open - Opened by hmacdope over 1 year ago - 2 comments

#12 - Update README.md

Issue - State: open - Opened by xhgchen over 1 year ago
Labels: documentation

#11 - Update AUTHORS.md 2023 Jun 9

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#10 - Add a Green-Kubo viscosity implementation

Issue - State: open - Opened by xhgchen over 1 year ago
Labels: enhancement

#9 - Build Einstein viscosity computation

Issue - State: closed - Opened by xhgchen over 1 year ago
Labels: enhancement

#8 - Write documentation for VACF

Issue - State: closed - Opened by xhgchen over 1 year ago - 2 comments
Labels: documentation

#7 - Create user-friendly self-diffusivity calculation workflow from VACF

Issue - State: closed - Opened by xhgchen over 1 year ago
Labels: enhancement

#6 - Explore allowing all possible permutations for `dim` argument allowed.

Issue - State: closed - Opened by hmacdope over 1 year ago - 1 comment
Labels: enhancement

#5 - Keep Authors.md up to date

Issue - State: open - Opened by hmacdope over 1 year ago
Labels: documentation

#4 - Add check with Black and update CI info

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#3 - Add new code formatter Black

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment

#2 - Fix readme links

Pull Request - State: closed - Opened by IAlibay over 1 year ago - 1 comment

#1 - Add VACF implementation

Pull Request - State: closed - Opened by xhgchen over 1 year ago - 1 comment
Labels: enhancement