Description:
readstructurestep 2024.8.23
SEAMM Read Structure Plug-in
A SEAMM plug-in to read common formats in computational chemistry
The current version uses Open Babel as an engine to parse various
formats such as PDB, Mol2 or XYZ and transform them into the SEAMM
structure format for further use in SEAMM flowcharts.
Free software: BSD license
Documentation: https://molssi-seamm.github.io/read_structure_step/index.html
Code: https://github.com/molssi-seamm/read_structure_step
Features
Emphasis in ease-of-use and simplicity. The public interface
consists of a single function.
Automatic file type recognition.
OpenBabel as an engine to parse formats, but other engines can be
easily implemented.
Easily extensible to new formats.
Current support for PDB, Mol2 and XYZ files.
Example
import read_structure_step
seamm_structure = read_structure_step.read("spc.xyz")
Acknowledgements
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI),
which receives funding from the National Science Foundation under
award ACI-1547580
History
2024.8.23 – Enhancements to directory handling
Changed the handling of paths to make them relative to the directory that the step
is running in. In a loop, for instance, files are relative to the iteration
directory.
When reading files, allow the syntax ‘job://<job number>/…’ to read files from
another job. If the job number is omitted, so the prefix is ‘job:///…’, the top
directory of the current job is used.
2024.7.28 – Added new names for systems and configurations
Made the naming of systems and configurations consistent with the standard
parameters for them in the GUI.
Removed all “from file” options, replacing them with “title”, which means the title
from the file, if it exists, or the filename if it doesn’t.
2023.11.16 – Bugfix: titles in SDF files
Crashed reading some SDF files write by SEAMM due to the system and configuration
names encoded in the title having multiple slashes (/).
2023.11.5 – Added writers for CIF and mmCIF.
2023.11.2 – Initial changes to structure handling
Moving towards the standard structure handling that has developed across SEAMM.
2023.8.30 – Support for spacegroup symmetry
2023.7.28 – Implemented ranges for reading XYZ and SDF files.
2023.7.27.1 – Removed debug printing.
2023.7.27 – Support for .gz and .bz2 files, and multi-structure .xyz files
Handle .gz and .bz2 files for .sdf and .xyz extensions.
Handle multi-structure XYZ files with a blank line between records.
2023.7.6 – Bugfixes
Fixed output of number of structures written to SDF files, which was off by 1.
Cleaned up the output for the write-structure step
2023.1.30 – Fixed issue#43, duplicate systems or configuration created
Reading a single structure from e.g. a .sdf file created a second system or
configuration, depending on the stucture control options.
2023.1.24 – Added handler for XYZ files and added properties
Added a custom handler for XYZ files to cope with some of the variant formats.
Supports files with no atom count on the first line
Supports the variant used in the Minnesota Solubility database, which has 3 header
lines.
Add capability to store properties into the database for formats such as MOPAC and
SDF that can handle properties. Also can output the properties when writing the
files.
Fixed bugs if the system name or configuration name is not a string, but rather a number.
2022.10.28 – Fixed bug reading cif and mmcif files
There was a bug that caused a crash when reading cif and mmcif files, and potentially
some other formats. It has been fixed throughout.
The standard error for properties were missing a commma in the property name. The
comma is standard elsewhere in SEAMM so add it here: ‘<prop>, stderr’
2022.10.26 – Handling OpenBabel error messages for MOPAC .mop files
Hiding messages about errors Kekulizing structures, which doesn’t seem to be a serious
issue, and printing any other messages as warnings.
2021.2.12 (12 February 2021)
Updated the README file to give a better description.
Updated the short description in setup.py to work with the new installer.
Added keywords for better searchability.
2021.2.4 (4 February 2021)
Updated for compatibility with the new system classes in MolSystem
2021.2.2 release.
2020.12.5 (5 December 2020)
Internal: switching CI from TravisCI to GitHub Actions, and in the
process moving documentation from ReadTheDocs to GitHub Pages where
it is consolidated with the main SEAMM documentation.
2020.8.1 (1 August 2020)
Removed leftover debug print statements.
0.9 (15 April 2020)
General bug fixing and code cleanup.
Part of release of all modules.
0.7.1 (23 November 2019)
First release on PyPI.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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