QCEngine
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MolSSI
Quantum chemistry program executor and IO standardizer (QCSchema).
## Description This pairs with https://github.com/psi4/psi4/pull/2633. It doesn't affect QCEngine's general purpose, so I'll plan to mint a v0.24.1 with this when the Psi4 use is finalized. Adds ref values...
**Is your feature request related to a problem? Please describe.** As with Molpro (see #198 ), you can perform multi-step workflows in NWChem to perform complex tasks more efficiently. It...
**Describe the issue** The s-dftd3 harness #343 originally passed its tests. Later, after an upstream change in physconst, 2 tests (see pytest trace below) started failing in the 8th decimal...
## Description This PR creates a new madness directory under programs. The files are the first iterations to setting up madness in qcng. It follows a very similar structure to...
## Description Adds an extra keyword (`outfiles_load`) to [util.execute](https://github.com/MolSSI/QCEngine/blob/master/qcengine/util.py#L375) that instructs [disk_files](https://github.com/MolSSI/QCEngine/blob/master/qcengine/util.py#L559) how to handle output files. If `outfiles_load=True` (default), the output files are read and their contents returned in...
…erny optimizer ## Description Closes #302 ## Changelog description Get qc program from QCInputSpecification keywords (contains keywords for the compute engine) instead of OptimizationInput keywords (keywords specific to the `berny`...
**Describe the bug** Running the `openff` harness with fractional bond orders to indicate aromaticity yields the following error message: ``` QCEngine Execution Error: Traceback (most recent call last): File "/home/baedorf/mambaforge/envs/openff/lib/python3.9/site-packages/qcengine/util.py",...
**Describe the bug** Running inputs with stereo centers using the `openff` harness errors because of missing chirality information: ``` QCEngine Execution Error: Traceback (most recent call last): File "/home/baedorf/mambaforge/envs/openff/lib/python3.9/site-packages/qcengine/util.py", line...
**Describe the bug** when using xtb via QCEngine I notice that all available cores on my machine are being used despite passing a limit smaller than this to the compute...
**Is your feature request related to a problem? Please describe.** If I run more than a few dozen NWChem simulations concurrently, the memory usage of my workflow engine becomes unmanageably...