molssi-seamm/supercell_step: Updated to handle symmetry in systems

A SEAMM plug-in for building supercells of periodic systems

mpds-io/mpds-ml-labs v0.0.4

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF)

h5preserve/h5preserve: v0.19.0

<h2>What's Changed</h2> <ul> <li>Update CI badges by @aragilar in https://github.com/h5preserve/h5preserve/pull/109</li> <li>Update sphinx to 3.4.3 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/111</li> <li>Update sphinx_rtd_theme to 0.5.1 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/112</li> <li>Update sphinx to 3.5.1 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/117</li> <li>Update astroid to 2.5 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/116</li> <li>Update pylint to 2.7.2 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/122</li> <li>Update astroid to 2.5.1 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/124</li> <li>Update sphinx to 3.5.3 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/125</li> <li>Update astroid to 2.5.2 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/126</li> <li>Update pylint to 2.7.4 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/128</li> <li>Update astroid to 2.5.3 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/130</li> <li>Update sphinx_rtd_theme to 0.5.2 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/129</li> <li>Update astroid to 2.5.6 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/135</li> <li>Update sphinx to 3.5.4 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/131</li> <li>Update sphinx to 4.0.2 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/140</li> <li>Update pylint to 2.8.2 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/141</li> <li>Update astroid to 2.5.7 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/142</li> <li>Update astroid to 2.5.8 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/144</li> <li>Update astroid to 2.6.6 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/161</li> <li>Update sphinx to 4.1.2 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/159</li> <li>Update pylint to 2.9.6 by @pyup-bot in https://github.com/h5preserve/h5preserve/pull/162</li> <li>Drop astroid from pylint deps, too many conflicts by @aragilar in https://github.com/h5preserve/h5preserve/pull/173</li> <li>Update CI/tox settings by @aragilar in https://github.com/h5preserve/h5preserve/pull/190</li> <li>Fix failing tests by @aragilar in https://github.com/h5preserve/h5preserve/pull/206</li> <li>Add readthedocs config file as it's now required by @aragilar in https://github.com/h5preserve/h5preserve/pull/258</li> <li>Avoid extra quotemarks in repr output by @aragilar in https://github.com/h5preserve/h5preserve/pull/259</li> <li>Update python version classifiers by @aragilar in https://github.com/h5preserve/h5preserve/pull/260</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/h5preserve/h5preserve/compare/v0.18.2...v0.19.0</p&gt

miku/siskin: siskin 1.5.73

<ul> <li>snapshot as of 2024-01-10</li> </ul&gt

molssi-seamm/table_step: Bugfix: title of edit dialog was wrong

A SEAMM plug-in for data tables in a flowchart

molssi-seamm/table_step: Cleaned up output

<p>Small changes to output: indentation, etc. to make it more standard and readable.</p&gt

molssi-seamm/lammps_step: Bugfix in thermal conductivity

<p>Corrected the names of input files and made them all similar to avoid future confusion.</p&gt

AWehrhahn/SME: Release v0.4.167

Spectroscopy Made Eas

molssi-seamm/forcefield_step: Bugfix: PF6- angle parameters

<p>The angle parameters for PF6- in the CL&P forcefield only work if the 180º F-P-F angles are not included in the calculation. Replacing them with an equivalent periodic SHAPES-like potential almost works; however, since 0º is a valid angle and there are no 1-3 nonbonds, nothing keeps the F atoms apart. This is solved using a tabulated potential based on the SHAPES potential but with an added 1-3 repulsion large enough that the gradient is always pushing small angles apart, but not large enough to affect the minimum at 90º.</p&gt

gbouras13/pharokka: v1.5.1

<h2>1.5.1 (2023-10-26)</h2> <ul> <li>Fixes <code>dnaapler</code> version to <code>>=0.4.0</code> with new changes to dnaapler</li> <li>Adds <code>.svg</code> format output with <code>pharokka_plotter.py</code></li> </ul&gt