Releases · faccts/opi

What's Changed

Minimum required ORCA version is now 6.1.1.
Older ORCA versions are no longer supported. ORCA version 6.1.0 can still be used by setting up the Calculator
without the version check and disabling it in the Output, but it is no longer supported.
Remove redundant simple keywords. #48
Output.gbw_json_file was replaced by Output.gbw_json_files (list of JSON files). #83
property_json_file and gbw_json_files are now properties, allowing custom JSON file names to be set via setters. #116 #172

Added support for adding arbitrary options to blocks which will be printed in the block along with the other options. #61
Added class methods to initialize Structure class: #96
- from_ase() : from Atoms object of ASE
- from_list(): from a list
- from_xyz_block(): to directly read XYZ string
- from_trj_xyz(): reads multi-XYZ files and returns list of Structure objects. #138
Added property Structure.nelectrons to count number of electrons. #117
Added UserWarning for if multiplicity in Structure and number of electrons are invalid. #127
Added Structure.set_ls_multiplicity() which set the low-spin multiplicity on the Structure. #127
Functions to check if multiplicity of given structure is physically reasonable. #127
Added Properties class for reading (relative) energies from comment line of multi-XYZ files. #151
Extension of DFT related keywords in BlockMethod. #173
Addition of strict argument to BaseStructureFile. #189

Added get_version() and check_version() to get ORCA version from main binary and return or check it against minimum required version for OPI respectively. #112
Added Calculator.write_and_run() to write the ORCA .inp file and execute the calculation in one go. #124

Added getter helper functions for easier access to various Output attributes such as:
- get_structure() function to access the (optimized) structure. #10 #34
- get_final_energy() and get_energies() for access to the final energy and contributions to it. #32 #49
- get_gradient() for access to the nuclear gradient. #56
- get_mos(), get_homo(), get_lumo(), for access to molecular orbitals. #56 #83
- get_s2() for SCF S², and several getters for thermo corrections and atomic charges. #83
- get_ir() for access to IR intensities which are stored in IrMode. #168
Addition of functions in Output to check if geometry optimization and SCF have converged. #12
Added Output.print_graph() that shows which fields in the output are populated. #84
Initial support for orca_plot, which allows plotting of molecular orbitals, densities and spin-densities. #60
Add parameters to Output.parse() function to control whether respective JSON file is parsed or not. #33
Added support for parsing multiple GBW files. #83
Added Element.from_atomic_number() to get corresponding Element from atomic number. #52
Added atomic_number to Element class. #93
Allow variable suffixes when creating gbw JSON files. #147
PropertyResults and GbwResults objects can now be initialized from JSON files. #159

Added example tests. These run the examples from the example folder using the local ORCA installation (not for CI). They are marked by the marker "examples". #137
Introduction of OPI unit tests (For CI use). These tests are marked with marker "unit":
- Input-side unit tests are marked with marker "input". #145
- Output-side unit tests are marked with marker "output". #170

Fixed the links on the tutorial start page. #2
Fix to fragproc attribute in BlockFrag. #43
Fixed bug where %moinp block was printed without quotation marks around the path. #50
Fixed nuc attribute in nmr to include index 0. #89
Change type annotation for fragments to StrictNonNegativeInt for the Solvator. #90
Change type annotation for MayerPopulationAnalysis.nbondordersprint to StrictNonNegativeInt. #99
Renamed xyzfraglib to xzyfraglib in BlockFrag. #98
Solved error using CPCM with epsilon=inf. #101
Fixed bug in OrcaVersion not recognizing '-f.x' tags in ORCA version string. #112
Fixed opi.__version__ which would previously always show '0.0.0'. #122
Fixed lookup of ORCA binaries on Windows. #123
Fixed several Windows compatibility issues. #134
Fixed reading of structures from files with empty lines at the end. #138
Fixed inconsistent indexing in Structure.add_atom(). #152
Fixed inconsistency in return type of _buffer method in Structure. #151
Fixed error in formatting of QMMM block attributes. #190
Fixed values of block options being automatically converted to lowercase. #191
Fixed header of documentation showing always OPI version 1.x. #194

Configuration of a path to Open MPI is now optional. #17
Element enum is now case-insensitive. #52
Calculator class now does ORCA binary version check by default, but it can be turned off. #112
Calculator.write_input() now returns boolean that says whether an existing input has been overwritten. #124
- Overwriting existing input can be controlled using force argument.
Calculator.run() now returns boolean that indicates whether the ORCA calculation terminated normally. #124
If Ruff alters source code then Nox exits with non-zero-status. #126
Calculator.write_input() now delegates formatting to Input.format_before_coords() and Input.format_after_coords(). #155