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| A pure-[Julia](https://julialang.org/) package for classical molecular modeling of adsorption in porous crystals such as metal-organic frameworks (MOFs). | ||
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| 🔨 Compute the potential energy of a molecule at particular position and orientation inside of a porous crystal | ||
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| 🔨 Write a potential energy grid of a molecule inside a porous material to visualize binding sites | ||
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| 🔨 Compute the Henry coefficient of a gas in a porous crystal | ||
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| 🔨 Run grand-canonical Monte Carlo simulations of gas adsorption in a porous crystal | ||
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| Designed for high-throughput computations to minimize input files and querying results from output files. User-friendly. Instructive error messages thrown when they should be. Well-documented. Easy to install. | ||
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| *In development, please contribute, post issues 🐛, and improve!* | ||
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| ## Installation | ||
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| 1. Download and install the [Julia programming language](https://julialang.org/), v1.5 or higher. | ||
|
|
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| 2. In Julia, open the package manager (using `]`) and enter the following: | ||
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| ```julia | ||
| pkg> add PorousMaterials | ||
| ``` | ||
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| 3. In Julia, load all functions in `PorousMaterials.jl` into the namespace: | ||
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| ```julia | ||
| julia> using PorousMaterials # that's it | ||
| ``` | ||
|
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| ## Tests | ||
| Run the tests in the script `tests/runtests.jl` manually or by `] test PorousMaterials` in the Julia REPL. | ||
|
|
||
| Direct tests for Henry coefficients and grand-canonical Monte Carlo simulations take much longer and must be run separately; they are found in `tests/henry.jl` and `tests/gcmc_long.jl`. | ||
|  | ||
| A pure-[Julia](https://julialang.org/) package for classical molecular modeling of adsorption in porous crystals such as metal-organic frameworks (MOFs). | ||
|
|
||
| 🔨 Compute the potential energy of a molecule at particular position and orientation inside of a porous crystal | ||
|
|
||
| 🔨 Write a potential energy grid of a molecule inside a porous material to visualize binding sites | ||
|
|
||
| 🔨 Compute the Henry coefficient of a gas in a porous crystal | ||
|
|
||
| 🔨 Run grand-canonical Monte Carlo simulations of gas adsorption in a porous crystal | ||
|
|
||
| Designed for high-throughput computations to minimize input files and querying results from output files. User-friendly. Instructive error messages thrown when they should be. Well-documented. Easy to install. | ||
|
|
||
| *In development, please contribute, post issues 🐛, and improve!* | ||
|
|
||
| ## Installation | ||
|
|
||
| 1. Download and install the [Julia programming language](https://julialang.org/), v1.5 or higher. | ||
|
|
||
| 2. In Julia, open the package manager (using `]`) and enter the following: | ||
|
|
||
| ```julia | ||
| pkg> add PorousMaterials | ||
| ``` | ||
|
|
||
| 3. In Julia, load all functions in `PorousMaterials.jl` into the namespace: | ||
|
|
||
| ```julia | ||
| julia> using PorousMaterials # that's it | ||
| ``` | ||
|
|
||
| ## Tests | ||
| Run the tests in the script `tests/runtests.jl` manually or by `] test PorousMaterials` in the Julia REPL. | ||
|
|
||
| Direct tests for Henry coefficients and grand-canonical Monte Carlo simulations take much longer and must be run separately; they are found in `tests/henry.jl` and `tests/gcmc_long.jl`. |