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MDAnalysis
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solvation-analysis
A comprehensive tool for analyzing liquid solvation structure.
https://solvation-analysis.readthedocs.io/en/latest/
GNU General Public License v3.0
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Try unpin scipy
#107
hmacdope
closed
2 months ago
1
Unpin scipy
#106
tsmathis
closed
1 month ago
4
plots
#105
orionarcher
closed
4 months ago
2
Disable Pep8Speaks
#104
orionarcher
opened
4 months ago
0
Package modernization
#103
orionarcher
closed
4 months ago
2
RDF calculations can now ignore residue level self-self bonds, use internally
#102
orionarcher
closed
4 months ago
0
rdf_data not initialized properly when running solute.run()
#101
Caboomi
opened
5 months ago
5
Add type hints
#100
orionarcher
closed
4 months ago
0
build with `pip install -e .` incorrectly states version number is `v0.1.5`
#99
orionarcher
opened
5 months ago
0
Update CI.yaml for Py3.12 and drop Py3.8
#98
hmacdope
closed
6 months ago
7
Check Python 3.12 compatibility with develop version of MDAnalysis
#97
IAlibay
closed
6 months ago
1
switch from conda incubator to micromamba action
#96
IAlibay
opened
11 months ago
1
Add action to point to the right RTD link
#95
IAlibay
opened
11 months ago
0
pin pandas<2
#94
orbeckst
closed
11 months ago
3
CI broken for pandas 2.1
#93
IAlibay
closed
6 months ago
4
pin pandas<2.1 and add cron trigger to CI
#92
IAlibay
closed
11 months ago
12
Include statistics for `solvents` that aren't participating in solvation
#91
orionarcher
opened
1 year ago
0
Update speciation.py to use backticks in query()
#90
orionarcher
closed
1 year ago
1
Allow for default cutoff radii to be set
#89
orionarcher
closed
4 months ago
1
remove pathlib from deps
#88
IAlibay
closed
1 year ago
2
Response to JOSS feedback.
#87
orionarcher
closed
1 year ago
2
Add pyproject.toml
#86
hmacdope
closed
1 year ago
9
Plot updates
#85
orionarcher
closed
1 year ago
2
Release prior to JOSS paper
#84
hmacdope
closed
1 year ago
7
Add JOSS paper draft.
#83
orionarcher
closed
1 year ago
4
debugged error in residence time
#82
orionarcher
closed
1 year ago
0
Concatenation Issue for Residence Time Calculation
#81
SophiaRuan
closed
1 year ago
1
PEP518 compliance, add a `pyproject.toml`
#80
hmacdope
closed
1 year ago
0
Styling and consistency of documentation could be improved
#79
orionarcher
opened
1 year ago
0
Doc upgrade
#78
orionarcher
closed
1 year ago
2
Tutorials should be written out in the documentation
#77
orionarcher
closed
1 year ago
0
Getting started page lacks enough information to get started
#76
orionarcher
closed
1 year ago
0
Support for multi atom solutes
#75
orionarcher
closed
1 year ago
8
Revert "Support for multi-atom solutes"
#74
orionarcher
closed
1 year ago
1
Rename solution to solute
#73
orionarcher
closed
1 year ago
1
Support for multi-atom solutes
#72
orionarcher
closed
1 year ago
3
Replace `solvation_data_dup` data frame with only the duplicates
#71
orionarcher
closed
1 year ago
2
Enhancements to support composable Solutions and self-solvating solutes
#70
orionarcher
closed
1 year ago
7
Reorganize analysis library
#69
orionarcher
closed
1 year ago
1
Work towards MDAKit integration
#68
hmacdope
closed
5 months ago
6
Solvation plots
#67
laurlee
closed
1 year ago
1
Have identical atoms as solutes in a single Solution.
#66
hmacdope
closed
1 year ago
2
New test data
#65
orionarcher
closed
2 years ago
1
Init kwargs fix
#64
orionarcher
closed
2 years ago
3
Rdf fitting improvement
#63
orionarcher
closed
2 years ago
5
No dimensions while using GROMACS trr or xtc file
#62
sli259
closed
2 years ago
2
Add Plots for Visualization
#61
laurlee
closed
2 years ago
11
Visualization module [WIP]
#60
orionarcher
closed
2 years ago
2
Residence times and solute-solvent network calculations
#59
orionarcher
closed
2 years ago
8
Make Solution composable to handle large solutes
#58
orionarcher
closed
1 year ago
0
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