ver.1.0 was released!
Please download abics-v1.0.0.tar.gz (not "Source code") because this file contains manual-pdf files
What's new (from v0.1)
- Main script
abics
- new feature
- Structure optimization
- Reload the structure and temperature of the last step of the last simulation, and restart Monte Carlo sampling (reload)
- Sequentially invoke the solver using multiple
baseinput
files while inheriting the structure(multistep)
- new feature
- Library
- OpenMX is now supported
- For QE, how to split CPU cores is now specified (so-called parallel levels)
- A bug that on reload the first structure of the second simulation was the same as the last structure of the first simulation is fixed
- Docstrings (API reference) are added
- Unittests are added
- Utility tools
st2abics
is added- A tool for converting a structure file such as POSCAR and CIF file to the structure data for abICS
abicsRXsepT
is added- A tool for generating the result for each temperature from the result of each replica
What's new (from v1.0-beta)
- Main script
abics
- Sequentially invoke the solver using multiple
baseinput
files while inheriting the structure(multistep)
- Sequentially invoke the solver using multiple
- Library
- For QE, how to split CPU cores is now specified (so-called parallel levels)
- Now perturb only coordinates to be optimized
- Fixed an error termination bug of the restart calculation using
seldyn
(changed to skip the process of recalculating the previous last structure when restarting).
- Fixed an error termination bug of the restart calculation using
- Utility tools
st2abics
is added- A tool for converting a structure file such as POSCAR and CIF file to the structure data for abICS
abicsRXsepT
is added- A tool for generating the result for each temperature from the result of each replica