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0.15.0 (2016-12-24)

  • added functionality and new scripts such as cp2k_proc

0.10.0 (2016-09-07)

  • Added functions to help select configurations based on a criteria (such as CV value) by adding a "bin_settings" option to filter_col
  • added a "comb_col" script to combine two column values with optional "prefix", "suffix", and "middle"

0.9.1 (2016-07-20)

  • Updated pdb_edit to fill in the element column of a pdb file (sometime VMD removes it). The program uses

a dictionary of atom_type,element based on CHARMM36. Users can specify a different mapping of PDB atom types to element types.

0.9.0 (2016-07-17)

  • Now uses the csv.QUOTE_NONNUMERIC option for writing and reading, to automatically convert to floats

0.8.2 (2016-06-22)

  • Updated data_edit so that output is formatted into columns. Additionally, when comparing data files, lines that

differ only by more a specified tolerance (~1e-5) are now ignored.

0.8.1 (2016-06-14)

  • Now correctly sorts differences between data files, ignoring comments, unimportant ordering...

0.8.0

  • Added capability to data_edit: now will show differences between data files, ignoring comments, unimportant ordering...

0.7.3 (2016-04-20)

  • Changed data_reorder to data_edit, reflecting its additional capabilities.

0.7.2 (2016-04-14)

  • Added data2data, data_reorder to distribution

0.7.1 (2016-03-31)

  • Added dump_edit, pdb_edit, evbdump2data to distribution; these allow changes to, for example, the atom numbers

0.7.0 (2016-02-20)

  • Added lammps_proc_data.py to calculate g(r) from a lammps dump file

0.6.0 (2015-11-22)

  • Added lammps_dist to calculate atom pair distances as found in a LAMMPS dump file.

0.5.0 (2015-11-21)

  • Added press_dups to compress CSV rows that have duplicate values for a given column.

0.4.2 (2015-10-24)

  • Added path_bin for creating an averaged VMD file from a larger set of coordinates.

0.4.1 (2015-10-10)

  • Added max_loc and max_val columns to calc_pka output.
  • Fixed problem with 0-start files in fes_combo.

0.4.0 (2015-10-01)

  • Changed wham_rad to set the zero point at the the largest CV free E, rather than the max CV

0.3.0 (2015-09-07)

  • Added wham_block.py
  • Added wham_split.py
  • Refactored common code to common and wham modules.

0.2.0 (2015-09-03)

  • Added wham_rad.py

0.1.0 (2015-09-01)

  • Renamed to md_utils
  • Added fes_combo.py