v0.1.7

ComplexMixtures v0.1.7

Diff since v0.1.6

v0.1.6

ComplexMixtures v0.1.6

Diff since v0.1.5

v0.1.5

ComplexMixtures v0.1.5

Diff since v0.1.4

Merged pull requests:

• CompatHelper: bump compat for "PDBTools" to "0.6" (#3) (@github-actions[bot])

v0.1.4

ComplexMixtures v0.1.4

Diff since v0.1.3

v0.1.3

ComplexMixtures v0.1.3

Diff since v0.1.2

v0.1.2

ComplexMixtures v0.1.2

Diff since v0.1.1

v0.1.1

ComplexMixtures v0.1.1

• updated patch version
• Merge pull request #1 from m3g/compathelper/new_version/2020-08-15-00-22-47-323-4152172591
• Merge branch 'master' into compathelper/new_version/2020-08-15-00-22-47-323-4152172591
• Merge pull request #2 from m3g/compathelper/new_version/2020-08-16-00-24-11-307-366952714
• CompatHelper: bump compat for "PDBTools" to "0.5"
• updated docs
• changed mddf to cm in emilia
• updated docs and fixed typo
• CompatHelper: bump compat for "PDBTools" to "0.4"
• added GC_threshold option
• updated docs
• set default GC to false
• updated docs
• added GC as an option for parallel calculations, set true by default
• removed commentary
• moved everything to column-based
• initalizes as float

Diff since v0.1.0

Merged pull requests:

• CompatHelper: bump compat for "PDBTools" to "0.4" (#1) (@github-actions[bot])

v0.1.0

ComplexMixtures v0.1.0

• added TagBot
• added compat list
• added CompatHelper
• changed version to 0.1.0
• updated docs
• changed MDDF to ComplexMixtures
• updated docs
• updated example files
• Update README.md
• Update README.md

0.0.212

The Chemfiles parser is working apparently. This version has the selection functions which will be deleted subsequently.

• Changed version file to 20.212
• added dependencies
• removed dependencies
• added dependency
• changed uuid
• added Project.toml
• added the AtomSelect module, although the selection of Chemfiles is quite flawed
• added selection function based on Chemfiles
• removed open function because the format can be passed as an empty string
• added the Chemfiles parsers for trajectory formats

0.0.204

This version appears to have the parallel implementation at the frame level working perfectly. All tests passed. Now we need to start implementing the nice output functions, writing output files, and data analysis.

• Changed version file to 20.204
• added reference to default method
• some changes in the example files
• removed sides from FrameData
• fixed initialization of nsamples for self
• fixed definition of npairs inside
• implemented the self parallel and joined the common code with the serial version
• removed debug printing and fixed definition of sides in mddf_frame
• fixed random count sum
• returned linkedcells to serial, and almost done with the implementation of the parallel over frames using spawn