v0.5.0

AtomsBase v0.5.0

Diff since v0.4.2

This release increases the minor version and contains breaking changes:

• bounding_box was renamed to cell_vectors everywhere for consistency. This concerns both the function AtomsBase.bounding_box as well as eventual keyword arguments to system constructors.

Merged pull requests:

• Extend AtomsBaseTesting and AtomsBase test routines (#121) (@mfherbst)
• Introduce preference for automatic ascii visualization of system (#122) (@mfherbst)
• Rename bounding_box to cell_vectors consistently (#127) (@mfherbst)
• Fix AtomsBaseTesting.test_approx_eq issue (#129) (@mfherbst)
• Chemspecies update (#130) (@tjjarvinen)
• Bump codecov/codecov-action from 4 to 5 (#131) (@dependabot[bot])

Closed issues:

• AtomsBaseTesting.test_approx_eq behaviour for identical systems with different units (#128)

v0.4.2

AtomsBase v0.4.2

Diff since v0.4.1

Merged pull requests:

• Fix #117 (#118) (@cortner)

Closed issues:

• Register 0.4.1 (#116)
• periodic_system tutorial is broken (#117)

v0.4.1

AtomsBase v0.4.1

Diff since v0.4.0

A few minor bugfixes.

Merged pull requests:

• Several Minor Bugfixes (#114) (@cortner)

Closed issues:

• Interfacing extended XYZ readers and writers for AtomsBase (#40)
• Chemical Element (#49)
• Boundary Conditions (#97)
• Introduce Cell types (#99)
• Introduce mass (#100)
• AbstractSystem not exported any more in v0.4 (#109)
• atomic_number(::Int16) is undefined (#112)
• Some ChemicalSpecies constructors create nneut=0 (#113)

v0.4.0

AtomsBase v0.4.0

Diff since v0.3.5

Merged pull requests:

• Clarify testing documentation (#88) (@mfherbst)
• Bump codecov/codecov-action from 3 to 4 (#93) (@dependabot[bot])
• Bump julia-actions/setup-julia from 1 to 2 (#94) (@dependabot[bot])
• Bump julia-actions/cache from 1 to 2 (#96) (@dependabot[bot])
• Docs: clarify ambiguity of dimension D (#103) (@cortner)
• Fix testing of isolated systems (#105) (@mfherbst)
• Interface and Docs Updates for v0.4.x (#107) (@cortner)

Closed issues:

• Energies, Forces, Etc (#84)
• Working Unitless (#98)
• Avoid use of getters with symbols (#102)
• test_approx_eq fails for isolated molecules (#104)

v0.3.5

AtomsBase v0.3.5

Diff since v0.3.4

Merged pull requests:

• Improve chemical formula (#76) (@mfherbst)
• Element symbol function (#77) (@mfherbst)
• Fix system comparison edge case (#79) (@mfherbst)
• add AutoBZCore to readme (#80) (@lxvm)
• Bump actions/checkout from 3 to 4 (#81) (@dependabot[bot])
• Disable printing for cells with negative vectors (#82) (@mfherbst)

Closed issues:

• AtomView and system getindex (#74)

v0.3.4

AtomsBase v0.3.4

Diff since v0.3.3

Closed issues:

• Element can't be found when using String for AtomID (#71)

Merged pull requests:

• Nicer error message for string-based element lookup (#72) (@mfherbst)
• Add :diagonal option to test_approx_equal (#73) (@ejmeitz)

v0.3.3

AtomsBase v0.3.3

Diff since v0.3.2

Merged pull requests:

• Add AtomsBaseTesting subpackage (#69) (@mfherbst)
• Add plain-text and html-style graphical representation of structures to AtomsBase (#70) (@mfherbst)

v0.3.2

AtomsBase v0.3.2

Diff since v0.3.1

Merged pull requests:

• Slicing support (#67) (@rashidrafeek)
• Make AtomView rely on struct-of-array format (#68) (@Liozou)

v0.3.1

AtomsBase v0.3.1

Diff since v0.3.0

Merged pull requests:

• Rename getkey to get and fix it (#66) (@mfherbst)

v0.3.0

AtomsBase v0.3.0

Diff since v0.2.5

Merged pull requests:

• Key-based property interface (#61) (@mfherbst)
• add CITATION.cff file (#64) (@rkurchin)