v0.5.0

PorousMaterials v0.5.0

Diff since v0.4.1

Merged pull requests:

• Allow Multi-species GCMC (#189) (@ngantzler)
• eachindex (#223) (@eahenle)
• bump version for mixture gcmc (#224) (@eahenle)
• docs deployment patch (#225) (@eahenle)
• make test data available during docs deployment (#226) (@eahenle)
• julia compat for registration (#227) (@eahenle)
• fix energy grid w/ rotation & charges (#240) (@eahenle)
• Document pseudoatoms (#241) (@eahenle)
• Eahenle patch 1 (#242) (@eahenle)
• test/Project.toml (#244) (@eahenle)
• precompile (#245) (@eahenle)
• NVT simulation (#247) (@eahenle)

Closed issues:

• visualizations (#186)
• IAST (#187)
• missing key in henry_coefficient (#208)
• clean up old files (#215)
• cross-platform build failure (#216)
• temporary files (#219)
• muVT_sim docs out of date (#233)
• Error when computing energy grid for rotatable molecules in a charged crystal (#235)
• Document use of rc to add pseudo-atoms in Molecules (#236)

v0.4.2

What's Changed

• Add Identity Change To GCMC Mixture Simulations by @ngantzler in #160
• Adaptive spatial step by @ngantzler in #168
• Xtals 0.4.0 by @eahenle in #217
• split workflows by @eahenle in #218
• Xtals and Polynomials compat update by @eahenle in #221
• Allow Multi-species GCMC by @ngantzler in #189
• bump version for mixture gcmc by @eahenle in #224
• docs deployment patch by @eahenle in #225
• eachindex by @eahenle in #223
• make test data available during docs deployment by @eahenle in #226
• julia compat for registration by @eahenle in #227

Full Changelog: v0.4.0...0.4.2

v0.4.1

What's Changed

• Xtals 0.4.0 by @eahenle in #217
• split workflows by @eahenle in #218

Full Changelog: v0.4.0...v0.4.1

v0.4.0

PorousMaterials v0.4.0

Diff since v0.3.3

Closed issues:

• henry autosave (#190)
• codecov (#196)
• DOCUMENTER_KEY missing from docs deployment in CI (#200)

Merged pull requests:

• V0.3.3 (#204) (@eahenle)
• relax compats (#205) (@eahenle)
• fix incorrect path key (#209) (@eahenle)
• v0.4.0 (#214) (@eahenle)

v0.3.3

Full Changelog: v0.3.2...v0.3.3

v0.3.2

Changes LightGraphs dependency to Graphs

v0.3.1

Patches bugs, updates path management for [email protected], and adds doc-testing.

v0.3.0

Separated from (and now dependent upon) Xtals v0.3.0

v0.2.0

v0.2.0 (2019-12-23)

Diff since v1.0.0

Closed issues:

• more informative error for cif not in P1 symmetry (#108)

Merged pull requests:

• push preview false (#124) (SimonEnsemble)
• addition to bonds (#123) (SimonEnsemble)

bonds, symmetry and flexible file paths

• infer bonds on Framework
• read in symmetry information from .cif files in non-P1 symmetry
• more flexible file paths for where you store your data
• equation of state code unified across vdw and PREOS EOS
• Langmuir adsorption model fitting