pyEMMA 2.5.5-foss-2018b-Python-3.6.6

Deprecated: Use of this version of pyEMMA is deprecated. More information on our Applications Support and Retention Policy.

PyEMMA is a Python library for the estimation, validation and analysis Markov models of molecular kinetics and other kinetic and thermodynamic models from molecular dynamics (MD) data.

Accessing pyEMMA 2.5.5-foss-2018b-Python-3.6.6

To load the module for pyEMMA 2.5.5-foss-2018b-Python-3.6.6 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load pyEMMA/2.5.5-foss-2018b-Python-3.6.6

BEAR Apps Version

2018b

Architectures

EL8-cascadelake — EL8-haswell — Ubuntu20.04-haswell

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

Extensions

  • bhmm 0.6.3
  • dill 0.2.9
  • mdtraj 1.9.2
  • msmtools 1.2.4
  • multiprocess 0.70.7
  • pathos 0.2.3
  • pox 0.2.5
  • ppft 1.6.4.9
  • pyEMMA 2.5.5
  • thermotools 0.2.7
  • tqdm 4.31.1

More Information

For more information visit the pyEMMA website.

Dependencies

This version of pyEMMA has a direct dependency on: foss/2018b h5py/2.8.0-foss-2018b-Python-3.6.6 IPython/6.4.0-foss-2018b-Python-3.6.6 psutil/5.4.7-foss-2018b-Python-3.6.6 pybind11/2.2.4-foss-2018b-Python-3.6.6 pyblosc/1.8.1-foss-2018b-Python-3.6.6 PyTables/3.4.4-foss-2018b-Python-3.6.6 Python/3.6.6-foss-2018b PyYAML/3.13-foss-2018b-Python-3.6.6

Last modified on 5th June 2019