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bioinfkaustin / gromacs-on-colab

Google Colab notebooks for running molecular dynamics simulations with GROMACS
GNU Affero General Public License v3.0
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Distribute a pre-compiled GROMACS binary #2

Closed bioinfkaustin closed 1 year ago

bioinfkaustin commented 1 year ago

Currently, the installation notebook compiles GROMACS from source code, because only source code is distributed by the GROMACS project. Because this toolkit runs only on Colab, it is reasonable for us to instead distribute our own pre-compiled GROMACS binary for Colab. This would be particularly helpful for free-tier Colab users, who may be subject to early disconnection during the slow compilation step, which can take several hours (#1).

LiangYat-sen commented 1 year ago

Thank you for your response, it was really helpful. I made some minor changes to the four Jupyter notebooks you provided and ran them on AI Studio. The compilation process was significantly faster thanks to the multi-core CPU option provided by AI Studio. I will review the modified Jupyter notebook scripts one more time before releasing them. In the process of this release, I will adhere to the stipulations of the GNU Affero General Public License v3.0.

bioinfkaustin commented 1 year ago

@LiangYat-sen, thank you for planning to release your changes! It is much appreciated.

bioinfkaustin commented 1 year ago

Fixed in 0256875.