Recent Releases of buildH
buildH - v1.6.1
- Add option --ignore-CH3s (-igch3) which ignore CH pairs when they belongs to a CH3 group.
- Update doc and notebook04 with option -igch3
- Fix beta H reconstruction for Berger and GROMOSCPK POPS
- Update .readthedocs.yml
Scientific Software - Peer-reviewed
- Python
Published by patrickfuchs over 4 years ago
buildH - 1.5.0
- Write box dimensions in the requested trajectory output
- Fix write duplicate 1st frame when a trajectory output is requested
- Avoid using universe.trajectory.time with on a single pdb
- Limit Python version >= 3.6 <=3.8 (for MDAnalysis compatibility)
- Add support for: Berger DOPC/DPPC/POPS, GROMOS-CKP POPC/POPS, GROMOS-53A6L DPPC, CHARMM36UA
- Force Python 3.8 for doc building
Scientific Software - Peer-reviewed
- Python
Published by patrickfuchs almost 5 years ago
buildH - v1.4.0
- Add -v / --version option
- Reorganize doc
- Add Notebook04 (launch buildH as a module)
- Support Berger cholesterol
- Add Notebook05 (mixture POPC / cholesterol)
- Create buildH logo and add it to doc
- Add paper for JOSS
- Add community guidelines
Scientific Software - Peer-reviewed
- Python
Published by patrickfuchs almost 5 years ago
buildH - v1.3.0
- Complete documentation
- Accelerate functions within geometry.py with Numba
- Implement the use of buildH as a module
- Simplify calculation of CH on an sp3 carbon
- Use MyST parser for documentation (handles latex equations)
- Clarify some error messages
- Fix residue number exceeding 9999
- Add POPE def and json files
- Add Notebook01 (basic buildH analysis on a Berger traj)
- Add Notebook02 (+trajectory output)
- Add Notebook03 (analysis on a mixture POPC/POPE)
- Move CHARMM36 POPC validation to Zenodo
Scientific Software - Peer-reviewed
- Python
Published by patrickfuchs about 5 years ago
buildH - v1.2.0
- Build docs
- Rename '-x/--xtc' flag to -t/--traj' one to be more generic
- Replace mandatory topology argument to '-c/--coord' flag
- Improve performance of control functions.
- Move misc functions to a module utils.py
- Improve Exception handling & add proper exits
- Improve PEP8 & PEP257 compliance
- Improve test coverage
- Fix bug when a trajectory was written when only a pdb was provided.
- Add sanity checks for the various input files
- Use json files instead of python module to read lipid topologies.
- Optimize package for better performance
Scientific Software - Peer-reviewed
- Python
Published by patrickfuchs about 5 years ago