10000 Releases · ryokbys/nap · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

Releases: ryokbys/nap

v0.13.3

22 May 03:42
@ryokbys ryokbys
rev250522b
9d0b1ee
Compare
Choose a tag to compare
v0.13.3 Latest
Latest
  • fix pyproject.toml for installing napsys command
Assets 2
Loading

v0.13.2

22 May 03:02
@ryokbys ryokbys
rev250522
579345a
Compare
Choose a tag to compare
v0.13.2
  • fix bugs in example/fitpot_DNN_SiO
  • fix bugs that appear with intel compilers
  • change nappy installation from setup.py to pyproject.toml
Loading

v0.13.1

06 May 12:47
@ryokbys ryokbys
rev250506
f39bd7e
Compare
Choose a tag to compare
v0.13.1
  • fix a bug in UF3L potential (parallel implementation)
  • modify MSD related nappy scripts to be compatible to combined trajectory file
Loading

v0.13.0

03 May 13:43
@ryokbys ryokbys
rev250503
489bf4e
Compare
Choose a tag to compare
v0.13.0
  • change default output format for trajectory as one extxyz-format file.
  • implement UF3L potential
  • some minor changes and bug fixes
Loading

v0.12.2

06 Oct 08:30
@ryokbys ryokbys
rev241006
b4df8bf
Compare
Choose a tag to compare
v0.12.2
  • Implemented UF3 force field.
  • Fix a bug consistency in data type between pandas and numpy.
  • Minor bug fixes.

Full Changelog: rev240722...rev241006

Loading

v0.12.1

22 Jul 06:24
@ryokbys ryokbys
rev240722
7b6a0a7
Compare
Choose a tag to compare
v0.12.1
  • fix a fatal bug of a lost file in the previous version.
Loading

v0.12.0

19 Jul 13:06
@ryokbys ryokbys
rev240719
78e3574
Compare
Choose a tag to compare
v0.12.0
  • change the definition of each digit in the atom tag.
  • implement grouping functionality.
Loading

v0.11.2

05 May 09:44
@ryokbys ryokbys
rev240505
04655b6
Compare
Choose a tag to compare
v0.11.2
  • modify the name of ASE calculator as PMD_ASE_Calculator
  • fix a fatal performance issue in PMD_ASE_Calculator
Loading

v0.11.1

08 Apr 08:53
@ryokbys ryokbys
rev240408
a65d312
Compare
Choose a tag to compare
v0.11.1
  • fix: backward compatibility to old-style pmdini file
Loading

v0.11.0

15 Mar 03:10
@ryokbys ryokbys
rev240315
49cf69f
Compare
Choose a tag to compare
v0.11.0
  • change the pmd-format style (particulary h-matrix part)
  • implement combined pmd/dump output from pmd
Loading
0