Cascella-Group-UiO/HyMD
Massively parallel hybrid particle-field molecular dynamics in Python.
PythonLGPL-3.0
Issues
- 1
- 3
- 0
Unable to install
#205 opened by kiranvad - 0
Numpy >=1.24 breaks install compilation of fortran codes due to non-UTF-8 characters
#202 opened by mortele - 0
Update python CI testing version
#204 opened by mortele - 0
HyMD profiling
#201 opened by hmcezar - 13
Memory usage
#186 opened by hmcezar - 0
Reduce communication in thermostat
#197 opened by hmcezar - 0
- 2
Add header to log file
#190 opened by hmcezar - 0
Only print the non-zero energy types to log
#138 opened by mortele - 0
Add warning if total charge is not 0
#162 opened by Lun4m - 0
Shift lines from main.py to input_parser.py
#122 opened by samiransen23 - 1
API reference documentation inaccurate
#192 opened by samiransen23 - 0
Center group of atoms in the box
#187 opened by hmcezar - 0
Improve documentation of dihedrals
#180 opened by hmcezar - 0
- 0
- 0
pytest.warn(None) warnings
#182 opened by hmcezar - 1
Time is zero after first force computation
#177 opened by hmcezar - 3
exec() cannot modify local variables
#174 opened by hmcezar - 1
ValueError for prepare bonds
#175 opened by hmcezar - 0
Move protein backbone dipole declarations
#173 opened by Lun4m - 10
Error when running tests
#160 opened by blakeaw - 2
Utils folder is messy
#141 opened by Lun4m - 4
Community guidelines
#159 opened by yhtang - 4
Supplemental instructions to install MPI compiler
#161 opened by blakeaw - 1
Calculate test coverage for open pull requests, only push to Codecov for accepted ones
#151 opened by mortele - 5
Install non-Python dependencies with `dnf`
#157 opened by yhtang - 0
Change the way the Hamiltonian is specified
#170 opened by mortele - 1
Hamiltonian tests fail with sympy 1.10
#164 opened by mortele - 2
Documentation badge
#158 opened by yhtang - 0
- 2
Add setting to disable PBC
#155 opened by Lun4m - 0
Default verbose should be 1
#153 opened by Lun4m - 0
Copying arrays in update field
#132 opened by Lun4m - 1
no termostat in config.toml
#128 opened by lasse-steinnes - 5
Errors when running HyMD
#143 opened by Lun4m - 1
- 1
- 0
- 1
- 5
prepare_bonds_old bug
#115 opened by Lun4m - 2
Update and rename dockerfile
#139 opened by mortele - 4
Bond information in the output is not correct
#133 opened by mortele - 0
Switch toml parser package
#129 opened by Lun4m - 2
Makefile warning
#127 opened by xinmeng2020 - 1
'fix me' tag meaning
#119 opened by samiransen23 - 1
Why is inner respa velocity integrated twice?
#118 opened by samiransen23 - 2
utils/split_gro_molecules.py
#116 opened by samiransen23