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Change Log

v1.0.9 and v1.0.8

• ADD: support xtc format
• ADD: support hieragglo and dbscan clustering
• ADD: pytraj.io.read_data and pytraj.io.write_data
• ADD: progress bar
• ADD: pytraj.density
• ADD: pytraj.gist
• ADD: pytraj.image
• ADD: pytraj.io.load_leap to use tleap
• ADD: pytraj.io.load_antechamber to load file formats that antachamber supports
• ADD: pytraj.datafiles.convert for data file convert (e.g dx to ccp4, ...)
• FIX: do not link to libsander
• ENH: setup.py

Note I (Hai) messed up with version, so v1.0.8.1 installed by conda is equal to 1.0.9 installed by pi.

from conda: conda install -c ambermd pytraj
from pip: pip install pytraj

v.1.0.7

• add StrippedTrajectoryIterator
• add load_url
• add pickling TrajectoryIterator with tranformation

v1.0.6

• add baseref for nastruct #1255
• add view for trajectory #1253, #1250
• add symmrmsd #1245
• add autoimage, superpose, ... to pytraj.TrajectoryIterator
• add freq to NH_order_paramters method
• add velocityautocorr #1228
• add rotdif #1225
• add writing force and velocity #1223
• fix alignment for two structures with different topology #1249

v1.0.4 (AMBER16)

First official release, available in AmberTools16, http://ambermd.org/#AmberTools

Document: https://amber-md.github.io/pytraj/release/1.0.4