patrickfuchs buildH issues

patrickfuchs / buildH

:computer: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.

https://buildh.readthedocs.io/

BSD 3-Clause "New" or "Revised" License

14 stars 7 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Fix pdb writer

#167 HubLot closed 1 year ago
2
add the correct myst extension for math expressions

#166 HubLot closed 1 year ago
2
Latex formulas are not rendered correctly on readthedoc

#165 patrickfuchs closed 1 year ago
3
Missing carbon atoms

#164 larabort closed 2 years ago
5
Update Read the Docs configuration (automatic)

#163 readthedocs-assistant closed 2 years ago
0
Fix beta H reconstruction in PS lipids

#162 patrickfuchs closed 2 years ago
3
Add an example of ignore_CH3s to Notebook04

#161 patrickfuchs closed 2 years ago
0
Add doc for -igch3 option

#160 patrickfuchs closed 2 years ago
1
Beta hydrogens in PS

#159 ohsOllila closed 2 years ago
2
Add feature to ignore CH3 groups

#158 HubLot closed 2 years ago
9
CH3 groups

#157 ohsOllila closed 2 years ago
8
Update Software Heritage link

#156 pierrepo closed 3 years ago
0
Update swh link to the new version 1.6.0

#155 patrickfuchs closed 3 years ago
0
Improve docstrings in buildh files

#154 HubLot closed 3 years ago
1
Simplify workflow file and add support of Python 3.9

#153 HubLot closed 3 years ago
1
Test and update to MDAnalysis 2.0.0

#152 pierrepo closed 3 years ago
7
Python versions and dependencies.

#151 ojeda-e closed 3 years ago
3
Improvements on API documentation

#150 ojeda-e closed 3 years ago
2
Minor wording or grammar nitpicks with paper

#149 lilyminium closed 3 years ago
2
Which OSs are supported?

#148 lilyminium closed 3 years ago
3
Contributing credit?

#147 lilyminium closed 3 years ago
2
Which three things? (docs)

#146 lilyminium closed 3 years ago
2
Fixing box dimensions and trajectory output with Hs

#145 patrickfuchs closed 3 years ago
4
[Request] Add documentation for building from source with minimal dependencies

#144 lilyminium closed 3 years ago
4
Update release and archive IDs

#143 pierrepo closed 3 years ago
2
Fix xtc writer

#142 HubLot closed 3 years ago
0
Fix python version for readthedocs

#141 pierrepo closed 3 years ago
2
Doc no longer compiles

#140 patrickfuchs closed 3 years ago
0
Add support for DPPC CHARMM36UA

#139 patrickfuchs closed 3 years ago
0
Limit python version

#138 pierrepo closed 3 years ago
1
Restrict BuildH for Python >= 3.6 and <= 3.8

#137 pierrepo closed 3 years ago
3
add dt information on the output trajectory

#136 HubLot closed 3 years ago
0
add support for different lipids

#135 HubLot closed 3 years ago
4
Update MDAnalysis to 1.1.1

#134 patrickfuchs closed 3 years ago
10
Add references to archives

#133 pierrepo closed 3 years ago
2
Add CLI prompt

#132 pierrepo closed 3 years ago
2
add pandoc installation

#131 HubLot closed 3 years ago
0
Update doc and notebooks with -v option

#130 pierrepo closed 3 years ago
3
Archive repository to Software Heritage

#129 pierrepo closed 3 years ago
9
Automate archiving in Software Heritage upon release

#128 pierrepo closed 3 years ago
0
Update documentation regarding -v option

#127 patrickfuchs closed 3 years ago
0
Test: new release and automatic package deployment

#126 pierrepo closed 3 years ago
11
Add link to doc in the upper right corner of the GitHub page

#125 pierrepo closed 3 years ago
8
Add community guidelines

#124 pierrepo closed 3 years ago
0
Edit paper text / fix some typos

#123 pierrepo closed 3 years ago
0
Create GitHub action to build and publish package on PyPI

#122 pierrepo closed 3 years ago
6
Handle warnings

#121 HubLot closed 3 years ago
0
Add version option in command line

#120 pierrepo closed 3 years ago
5
Add `-v` and `--version` options

#119 pierrepo closed 3 years ago
2
Update authors order

#118 pierrepo closed 3 years ago
2