CHANGE.LOG

# Changelog
All notable changes to ARTEMIS will be documnted in this file.

Format is based on [Keep a Changelog] (https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

Language to use:
(Added)        - new features
(Changed)      - changed in existing functionality
(Depreciated)  - once-stable features removed in upcoming releases
(Removed)      - depreciated features removed in this release
(Fixed)        - any bug fixes
(Security)     - invite users to upgrade in case of vulnerabilities

## [Unreleased]

### Fixed
- Fixed normalisation before vacuum inserting in prepare_slab procedure
- Tests diff file issues



## [Public release 1.0.2] - 2024-01-22

### Added
- Add surface selector for cell_edits
- Add separate layer separation parameters for lower and upper slabs
- Add basic handling of Bulk modulus
- Add more help printing
- Add more tests

### Changed
- Change tolerance printing

### Fixed
- Fix basis normalisation
- Remove unused variables
- Fix shifting allocation
- Fix minimum bond for single atom cell
- Fix if(present()) statements
- Fix orthonormal basis normalisation
- Handle negative numbers in Miller indices


## [Public release 1.0.1] - 2020-05-04

### Added
- added gen_group function into mod_misc_linalg.f90 to generate entire group from a subset of elements
-- used in the updated version of the setup_ladder subroutine.

### Fixed
- setup_ladder subroutine
-- now correctly identifies the separation between identical layers for systems with both mirrored and translation symmetries transforming between layers



## [Public release 1.0.0] - 2020-02-26

### Added
- TOL_SYM
-- user-defined symmetry precision/tolerance
- ISWAP method 2
-- method weights swapping based on distance from interface
- Restart job prints out interface location for use by user
- Optional user defined interface location - for restart
- SWAP_DENSITY allows for consistency of swapping concentration over structures
- User manual (doc/manual.pdf)
- LMIRROR added for swapping
-- says whether to maintain symmetry of interfaces or to perform swaps on one
-- only listened to if interfaces are not symmetric
- Added support email address to README and manual
- Added date of compilation to code
- Added date of execution of code to the output
- Added make install to build ARTEMIS executable in $(HOME)/bin directory
- Added make uninstall to remove ARTEMIS executable from $(HOME)/bin directory
- Added help for OUTPUT_FILE tag in CELL_EDITS card
- Added help for LSURF_GEN tag ino CELL_EDITS card
- ISHIFT 4 method updated
-- DON for upper parent crystal is now scaled appropriately the same as the lattice is
-- reduces issue of DONs finding more bonds at the surface than in the bulk
-- update appears in interfaces.f90 gen_interfaces subroutine
- Added LAYER_SEP flag to CELL_EDITS card
-- need to figure out solution for shared cards
- Added help for LORTHO tag in CELL_EDITS and INTERFACES cards
-- defines whether surface axis is orthogonal when using LSURF_GEN
- Added example runs input/output files and input structures
-- example for detecting pregenerated interfaces
-- example for generating new interfaces
-- example for surface generation

### Changed
- Makefile now defaults to compiling executable into user's home bin
- LREDUCE default now FALSE
- Changed io.f90 to io.F90 to allow for preprossing of file
-- now includes date of compilation
- Settings output file now contains more of the important tags
- Changed make clean to remove bin/ and obj/ directories in ARTEMIS directory
- f_scale and g_scale are now global variables in mod_shifting.f90 for ISHIFT=4
- Changed OUTFILE tag to OUTPUT_FILE
- Changed LSURF_GEN tag help description
- STRUC2_FILE no longer a mandatory tag for all cases
-- no longer required for LSURF_GEN = TRUE
-- no longer required for TASK = 0

### Removed
- LSWAP replaced with ISWAP
-- LSWAP = F is now ISWAP = 0
-- LSWAP = T is now ISWAP = 1
- NSWAP replaced with SWAP_DENSITY
- NSWAP_OUT replaced with NSWAP
- LSURF_INFO replaced with LSURF_GEN in INTERFACES card

### Fixed
- Unique termination identifier
-- inversion symmetry matches
-- reset symmetry list after each save
- Layer identification
- basis_map subroutine in mod_sym
- Correctly print and define vector mismatch to be maximum mismatch of any one vector
- Correctly convert symmetries to new lattice space for use in mod_plane_matching.f90 and mod_lat_compare.f90
- Fixed area mismatch value printing
- Works again with Intel fortran compiler ifort 17.0.4
- Fixed denominator of ISHIFT g function
-- now normalises to bond size
- Corrected help function for LREDUCE default to FALSE
- Fixed termination idenitifier again
-- works correctly for slabs without mirror symmetry now with ladders
- Fixed error in mod_plane_matching.f90
-- did not correctly save the smallest area lattice match with the same symmetry
- No longer makes DINTERFACES directory when not necessary
-- e.g. does not make it when generating surfaces



## [Beta 1.1.0] - 2019-12-18

### Added
- LW_SURFACE, UP_SURFACE
-- user-defined surface terminations
- LW_LAYERED, UP_LAYERED
-- user defines whether material is layered



## [Beta 1.0.0] - 2019-11-28

### Added
- IMATCH 3 and 4
- ISHIFT 3 and 4
- Help and search function

### Changed
- LREDUCE default changed from TRUE to FALSE



## [Alpha 1.0.0] - 2019-05-31

### Added
- Changelog introduced
- IMATCH 0, 1 and 2
- ISHIFT 0, 1 and 2
- Symmetry checks performed over matches

### Changed
- Source code moved to src/ and Makefile compiles from ./
- Updated default infile that is generated to include new opptions

### Fixed
- Now uses correct definition of Miller planes



## [pre-Alpha build] - 2018-08-14

### Added
- Merged InterfaceFinder and InterfaceMaker into ARTEMIS

### Changed
- Recoded flag functionality into FORTRAN

### Removed
- Removed shell frontend



## [pre-Alpha build] - 2018-02-14

### Added
- Code can now take output of lattice match and put it into InterfaceMaker
-- Codes can take output of one and goes into the input of the other
-- Uses shell frontend

### Changed
- New method for identifying lattice matches
-- Can now find matches over multiple Miller planes



## [pre-Alpha build] - 2017-01-13

### Added
- Added shell frontend to handle more user requests and options

### Changed
- Can now ask user for further lattice matches



## [pre-Alpha build] - 2016-11-28

### Added
- Recoded lattice match to find 10 best matches