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Releases: ryokbys/nap

v0.10.9

01 Jul 06:45
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  • 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

25 Mar 10:16
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  • not reallocate namax related arrays in default
  • bug fixes about napsys.make_pair_list

v0.10.7

08 Mar 08:23
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  • 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

26 Feb 07:36
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  • 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.

v0.10.5

03 Feb 04:10
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  • implemented 1D-TTM as a heat conducting medium attached to 3D TTM-MD.
  • introduced print_level
  • changed default sorting algorithm for efficiency

v0.10.4

20 Jan 07:18
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  • minor changes in JOSS paper.

v0.10.3

18 Jan 03:43
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  • merged JOSS branch

v0.10.2

09 Jan 02:43
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  • added examples/pmd_parallel for testing parallel execution of pmd.
  • corrected a bug making pmd and fitpot from the nap root directory.
  • replaced mk_lspr.F90 with pairlist module
  • added time module

v0.10.1

30 Nov 07:56
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  • added test entry in makefile in examples and also in makefiles for nap, pmd, fitpot.
  • implemented local flux in pmd.
  • implemented probability density of ions during MD.

v0.9.2

31 Aug 23:41
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  • Add READMEs in examples.
  • Modify documentation.