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### Features of the Smart Building Management System
- [ ] User Management: Registration, Login, Role-based Access Control.
- [ ] Real-time data Monitoring: Temperature, Humidity, Light Levels, Oc…
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Integrate the Bash scripts used for communicating with GROMACS. Ideally, no Bash scripts should exist, and the user should provide a PDB file, a TOP file, and MDP files for energy evaluation and energ…
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## Current list of default categories the pipeline will fetch:
* astro-ph.EP Earth and Planetary Astrophysics
* astro-ph.GA Astrophysics of Galaxies
* astro-ph.HE High …
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I am using pyscf (2.6.1) to calculate the HOMO and LUMO level with the solvation model. In the first calculation, the guessed structure is optimized, and the energy levels are acquired after the optim…
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**Describe the bug**
If a `xtb` calculation is done with `export XTBPATH` (to the corresponding `xtb` source directory), the optimized structure differs from the optimized geometry without the enviro…
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I assume that we will do the following steps to carry out this task:
To determine the equilibrium configurations of Na4Cl4 clusters for tetramers and plot their configurations with energies, we can…
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**Describe the bug**
Doing a standard workflow for the spin density of neutral bulk aluminum (SCF > NSCF > Convert > J2 opt > J3 opt > DMC). The J2 optimization returns a higher variance/energy ratio…
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As in the title, is it because the euler22 system does not support these tests? I can pass the test normally on other OSs. The following are some of the intercepted test error logs. Can you provide so…
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Is this the the potential energy function for the Na4Cl4 cluster that we are going to use for it optimization?
![Screenshot from 2023-11-26 22-12-51](https://github.com/ubsuny/23-Homework7G1/assets/1…
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Hello! I can not find related information of property optimization task from README and I don't find how to use property optimization from code.
what is a time-dependent property predictor E(Lt,…