AtomsBase - v0.5.1

AtomsBase v0.5.1

Diff since v0.5.0

Merged pull requests: - AtomsBaseTesting cell vectors check for infinite systems (#132) (@jgreener64) - Bugfixes related to chemicalformula (#133) (@mfherbst) - Fix link in tutorial.md (#135) (@joachimbrand) - Fix bug in elementsymbol call (#136) (@tjjarvinen)

Closed issues: - Revisit ChemicalSpecies (#115) - Return type of atomic_symbol changed (#134)

- Julia
Published by github-actions[bot] about 1 year ago

AtomsBase - 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 boundingbox to cellvectors consistently (#127) (@mfherbst) - Fix AtomsBaseTesting.testapproxeq issue (#129) (@mfherbst) - Chemspecies update (#130) (@tjjarvinen) - Bump codecov/codecov-action from 4 to 5 (#131) (@dependabot[bot])

Closed issues: - AtomsBaseTesting.testapproxeq behaviour for identical systems with different units (#128)

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Published by github-actions[bot] over 1 year ago

AtomsBase - 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)

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Published by github-actions[bot] over 1 year ago

AtomsBase - 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)

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Published by github-actions[bot] over 1 year ago

AtomsBase - 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) - testapproxeq fails for isolated molecules (#104)

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Published by github-actions[bot] over 1 year ago

AtomsBase - 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)

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Published by github-actions[bot] over 2 years ago

AtomsBase - 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 testapproxequal (#73) (@ejmeitz)

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Published by github-actions[bot] almost 3 years ago

AtomsBase - 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)

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Published by github-actions[bot] almost 3 years ago

AtomsBase - 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)

- Julia
Published by github-actions[bot] almost 3 years ago

AtomsBase - v0.3.1

AtomsBase v0.3.1

Diff since v0.3.0

Merged pull requests: - Rename getkey to get and fix it (#66) (@mfherbst)

- Julia
Published by github-actions[bot] about 3 years ago

AtomsBase - 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)

- Julia
Published by github-actions[bot] about 3 years ago

AtomsBase - v0.2.5

AtomsBase v0.2.5

Diff since v0.2.1

Merged pull requests: - Basic printing for atomic structures (#39) (@mfherbst) - Fix docs deployment (#42) (@jgreener64) - add packages using AtomsBase (#45) (@rkurchin) - show for FastSystem and improved tests (#46) (@rashidrafeek) - Fixed broken link in README (#47) (@chemicalfiend) - Fix Atom() function call typo (#52) (@jty-computation) - Store arbitrary data in Flexible System (#53) (@JanHab) - More detailed printing and extended docs (#58) (@mfherbst) - Atom constructor fix (#60) (@mfherbst)

- Julia
Published by github-actions[bot] about 3 years ago

AtomsBase - v0.2.1

AtomsBase v0.2.1

Diff since v0.2.0

Merged pull requests: - Initial version of docs from README (#36) (@rashidrafeek) - Add documenter deployment (#37) (@mfherbst) - Fix StackOverFlowError when constructing from Vector{Any} (#38) (@mfherbst)

- Julia
Published by github-actions[bot] almost 4 years ago

AtomsBase - v0.2.0

AtomsBase v0.2.0

Diff since v0.1.0

Closed issues: - Dynamic properties for StaticAtom (#33)

Merged pull requests: - remove Base.show dispatch (#32) (@rkurchin) - Refactor species and atoms (#34) (@mfherbst)

- Julia
Published by github-actions[bot] about 4 years ago

AtomsBase - v0.1.0

AtomsBase v0.1.0

Closed issues: - What is the scope of this package? (#17) - position conflicts with Base.position (#18) - we should add docstrings (#19) - add some more tests (#22)

Merged pull requests: - more informative README (#3) (@rkurchin) - AbstractSystem doesn't subtype anything but supports indexing interface (#10) (@rkurchin) - AbstractParticle takes a type parameter <:AbstractElement (#11) (@rkurchin) - SoA example (#12) (@rkurchin) - Minor technical improvements (#13) (@Gregstrq) - Minor fixes, convenience constructors (#15) (@rashidrafeek) - GitHub Actions for autobuild, TagBot and CompatHelper (#21) (@jgreener64) - simplify types (#23) (@rkurchin)

- Julia
Published by github-actions[bot] over 4 years ago