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9 | 9 |
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10 | 10 | ## Overview |
11 | 11 |
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12 | | -MISPR is a free, open-source software for executing, managing, and storing computational materials science simulations. Features of MISPR include: |
13 | | - |
14 | | -- Predicts various materials properties through pre-defined workflows |
15 | | -- Integrates density functional theory (DFT) and molecular dynamics (MD) simulations seamlessly |
16 | | -- Processes, analyzes, and visualizes simulation results with built-in utilities |
17 | | -- Handles errors automatically using recipe-like fixes |
18 | | -- Builds and manages computational databases in MongoDB backend for easy querying, analysis, and sharing |
19 | | -- Supports multiple queuing systems via FireWorks including SLURM, PBS, SGE, etc. |
20 | | -- Scales architecture to handle computations from individual materials to thousands of compounds |
21 | | -- Modifies and chains workflows together flexibly |
22 | | -- Leverages open-source libraries including [pymatgen][pymatgen], [custodian][custodian], and [FireWorks][fireworks] |
| 12 | +MISPR is a free, open-source software for executing, managing, and storing computational materials science simulations. It can: |
| 13 | + |
| 14 | +- Predict various materials properties through pre-defined workflows |
| 15 | +- Integrate density functional theory (DFT) and molecular dynamics (MD) simulations seamlessly |
| 16 | +- Process, analyze, and visualize simulation results with built-in utilities |
| 17 | +- Handle errors automatically using recipe-like fixes |
| 18 | +- Build and manage computational databases in MongoDB backend for easy querying, analysis, and sharing |
| 19 | +- Support multiple queuing systems via FireWorks including SLURM, PBS, SGE, etc. |
| 20 | +- Scale architecture to handle computations from individual materials to thousands of compounds |
| 21 | +- Modify and chain workflows together flexibly |
| 22 | +- Leverage open-source libraries including [pymatgen][pymatgen], [custodian][custodian], and [FireWorks][fireworks] |
23 | 23 |
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24 | 24 | ## Workflows |
25 | 25 |
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