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Releases: deepmodeling/rid-kit

v0.6.4

14 May 03:25
@PKUfjh PKUfjh
0.6.4
453464d

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v0.6.4 Latest
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manage package conflicts in the rid-kit installation requirements.

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0.6.2

29 Aug 13:51
@PKUfjh PKUfjh
0.6.2
40d491c

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0.6.2

fix customized CV bugs

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0.6.1

28 Aug 15:28
@PKUfjh PKUfjh
0.6.1
d6f2d70

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0.6.1

Fix customized CV file bugs.

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v0.6.0

27 Jun 06:25
@PKUfjh PKUfjh
0.6.0
4003f1e
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v0.6.0

Main features

  • Refactor the Rid-kit by dflow #8
  • Support Gromacs and Lammps as MD engine #8
  • Add DP potential support #8
  • Add constrained MD estimator as new mean force estimator #13
  • Refine documents, examples and README files.
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Easy installer for software dependence

27 Aug 13:11
@yanze039 yanze039
rid-kit-0.1
5f2a3ef
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Easy installer for software dependence

Here we provide an easy-installer script for the installation of software dependence. One may want to install all the software need in RiD through the command sh rid-env.sh. This package is only for the environment of RiD-kit.
Please note that this package will install TensorFlow 1 with C++ interface, Gromacs 2019.2 and modified PLUMED2, by Conda, which means rid-kit itself and dpdispatcher will not be installed in this script so that you should follow the instructions to install them in Tutorial.

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