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seshasaibehara committed Aug 9, 2024
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26 changes: 26 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -5,6 +5,32 @@ All notable changes to `libcasm-xtal` will be documented in this file.
The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [2.0a11] - 2024-08-09

### Added

- Added `Lattice.copy`, `Lattice.__copy__`, `Lattice.__deepcopy__`, `Lattice.__repr__`, `Lattice.to_dict`, and `Lattice.from_dict`
- Added `AtomComponent.copy`, `AtomComponent.__copy__`, `AtomComponent.__deepcopy__`, `AtomComponent.__repr__`, `AtomComponent.to_dict`, and `AtomComponent.from_dict`
- Added `Occupant.copy`, `Occupant.__copy__`, `Occupant.__deepcopy__`, `Occupant.__repr__`, `Occupant.to_dict`, and `Occupant.from_dict`
- Added `DoFSetBasis.copy`, `DoFSetBasis.__copy__`, `DoFSetBasis.__deepcopy__`, `DoFSetBasis.__repr__`, `DoFSetBasis.to_dict`, and `DoFSetBasis.from_dict`
- Added `Prim.copy`, `Prim.__copy__`, `Prim.__deepcopy__`, and `Prim.__repr__`
- Added `SymOp.copy`, `SymOp.__copy__`, `SymOp.__deepcopy__`, and `SymOp.__repr__`
- Added `Structure.copy` and `Structure.__repr__`
- Added `IntegralSiteCoordinate.copy`, `IntegralSiteCoordinate.__copy__`, and `IntegralSiteCoordinate.__deepcopy__`
- Added `IntegralSiteCoordinateRep.copy`, `IntegralSiteCoordinateRep.__copy__`, `IntegralSiteCoordinateRep.__deepcopy__`, and `IntegralSiteCoordinateRep.__repr__`
- Added usage documentation for Structure manipulation and input / output

### Changed

- Changed `IntegralSiteCoordinate.__str__` to `IntegralSiteCoordinate.__repr__` and changed the output from "b, i j k" to "[b, i, j, k]"
- Changed `xtal::make_point_group` to remove the `symmetrized_with_fractional` step.
- Changed construction of factor group translations to set components very close to zero (absolute value less than tol * 1e-5) to exactly zero.

### Fixed

- Make a user-defined CASM::xtal::SymInfo copy constructor so that member xtal::Coordinate have the correct "home" lattice


## [2.0a10] - 2024-07-12

### Changed
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -6,7 +6,7 @@ The libcasm-xtal package is the CASM crystallography module. This includes:

- Data structures for representing lattices, crystal structures, and
degrees of freedom (DoF).
- Methods for enumerating superlattices, making super structures, finding primitive and reduced cells, and finding symmetry operations.
- Methods for enumerating superlattices, making superstructures, finding primitive and reduced cells, and finding symmetry operations.


#### Install
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2 changes: 2 additions & 0 deletions include/casm/crystallography/SymInfo.hh
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Expand Up @@ -23,6 +23,8 @@ enum class symmetry_type {
struct SymInfo {
SymInfo(SymOp const &op, xtal::Lattice const &lat);

SymInfo(SymInfo const &sym_info);

/// The lattice used for coordinates
xtal::Lattice lattice;

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2 changes: 1 addition & 1 deletion include/casm/crystallography/SymType.hh
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Expand Up @@ -18,7 +18,7 @@ typedef bool SymOpTimeReversalType;

/// Within the scope of crystallography, this struct will serve as the symmetry
/// object, which holds a transformation matrix, translation vector, and time
/// reversal boolean, whithout any other overhead.
/// reversal boolean, without any other overhead.
struct SymOp {
SymOp(const SymOpMatrixType &mat, const SymOpTranslationType &translation,
SymOpTimeReversalType time_reversal)
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -12,7 +12,7 @@ build-backend = "setuptools.build_meta"

[project]
name = "libcasm-xtal"
version = "2.0a10"
version = "2.0a11"
authors = [
{ name="CASM developers", email="[email protected]" },
]
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2 changes: 1 addition & 1 deletion python/doc/conf.py
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Expand Up @@ -3,7 +3,7 @@
# -- package specific configuration --
project = "libcasm-xtal"
version = "2.0" # The short X.Y version.
release = "2.0a10" # The full version, including alpha/beta/rc tags.
release = "2.0a11" # The full version, including alpha/beta/rc tags.
project_desc = "CASM Crystallography"
logo_text = "libcasm-xtal"
github_url = "https://github.com/prisms-center/CASMcode_crystallography/"
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2 changes: 1 addition & 1 deletion python/doc/index.rst
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Expand Up @@ -16,7 +16,7 @@ The libcasm-xtal package is the CASM crystallography module. This includes:

- Data structures for representing lattices, crystal structures, and
degrees of freedom (DoF).
- Methods for enumerating superlattices, making super structures,
- Methods for enumerating superlattices, making superstructures,
finding primitive and reduced cells, and finding symmetry
operations.

Expand Down
1 change: 1 addition & 0 deletions python/doc/usage.rst
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Expand Up @@ -8,3 +8,4 @@ Usage
Primitive crystal structure construction and symmetry analysis <usage/prim>
Superlattice enumeration <usage/superlattice>
Structure construction and symmetry analysis <usage/structure>
Input and output <usage/input_output>
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