Releases: ryokbys/nap
Releases · ryokbys/nap
v0.10.9
- added memory module for used memory information in pmd
- improved the efficiency in fp.py by performing random candidates at the same time with updated candidates.
- fixed the timing of removal of translational motion in order to make it work strictly in pmd.
v0.10.8
v0.10.7
- Species probability density inside subsystem.
- Fortran MD and pair-list routines are callable from python.
- Species neutron scattering length can be specified in rdf.py.
v0.10.6
- Fixed some bugs in rdf.py, so one is recommended to use newer than this version when one uses fp.py. But fp.py should work correctly if one uses the same version of rdf.py to make RDFs of both reference system and trial system.
- rdf.py can calculate total g(r) by weighted sum of species-pair g(r)'s which corresponds to experimental S(Q) obtained by neutron scattering.