InteratomicPotentials v0.2.7

Merge of InteratomicBasisPotentials.jl into InteratomicPotentials.jl.

v0.2.6

InteratomicPotentials v0.2.6

Diff since v0.2.5

Closed issues:

• README Typo (#45)

Merged pull requests:

• Fix incorrect backticks and formatting in equations. (#44) (@ayushpatnaikgit)
• Fix README (#46) (@dynamic-queries)
• Add missing imports and change conflicting variable name in README (#47) (@rashidrafeek)
• Allow usage with AtomsBase 0.3 (#48) (@mfherbst)

v0.2.5

InteratomicPotentials v0.2.5

Diff since v0.2.4

v0.2.4

InteratomicPotentials v0.2.4

Diff since v0.2.3

v0.2.3

InteratomicPotentials v0.2.3

Diff since v0.2.2

v0.2.2

InteratomicPotentials v0.2.2

Diff since v0.2.1

v0.2.1

InteratomicPotentials v0.2.1

Diff since v0.2.0

Merged pull requests:

• Update README.md (#42) (@dallasfoster)

v0.2.0

InteratomicPotentials v0.2.0

Diff since v0.1.15

Closed issues:

• Implement explicit multi-element version of SNAP (#12)
• Interface InteratomicPotentials.jl with ACE.jl (#13)
• Expose methods with informative interface (#18)

Merged pull requests:

• rework interface to enforce Unitful conventions (#29) (@jrdegreeff)
• Rework all tests and flesh out unit test suite (#30) (@jrdegreeff)
• simplify directory structure (#31) (@jrdegreeff)
• Refine parameter interface (#32) (@jrdegreeff)
• reorganize directories and tests in preparation for documentation (#33) (@jrdegreeff)
• add get_rcutoff and get_species functions to API (#34) (@jrdegreeff)
• Refine parameter interface part 2 (#35) (@jrdegreeff)
• Fix previous merge issues and add more unit tests for new features (#36) (@jrdegreeff)
• LJ Integration Test (#39) (@dallasfoster)
• Documentation (#41) (@jrdegreeff)

v0.1.15

InteratomicPotentials v0.1.15

Diff since v0.1.2

Closed issues:

• Expose methods that compute energies and forces simultaneously (#19)
• Neighborlist leads to double counting. (#21)

Merged pull requests:

• Add an example for using Makie to plot configurations (#3) (@vchuravy)
• Revert "Update interatomic potentials" (#4) (@vchuravy)
• [WIP] Updating SNAP Implementation (#5) (@dallasfoster)
• update to support AtomsBase 0.2 (#7) (@jrdegreeff)
• Working (#8) (@dallasfoster)
• Feedback (#9) (@jrdegreeff)
• Working (#10) (@dallasfoster)
• fix signs on distance calculation (#15) (@jrdegreeff)
• fix new distance calculation for Dirichlet boundary conditions (#16) (@jrdegreeff)
• add energy_and_force to API (#20) (@jrdegreeff)
• potential fix for #21 (#22) (@jrdegreeff)
• bump version to 0.1.12 (#23) (@jrdegreeff)
• Working (#24) (@dallasfoster)
• remove outdated example (#25) (@jrdegreeff)
• add badges to README (#26) (@jrdegreeff)

v0.1.2

InteratomicPotentials v0.1.2

Merged pull requests:

• setup CI (#1) (@vchuravy)