Re: [AMBER] compiling Amber24 on Rocky9 HPC cluster

From: Patricio Barletta via AMBER <amber.ambermd.org>
Date: Sat, 22 Mar 2025 19:21:00 +0000

Get your own miniforge from here:
https://github.com/conda-forge/miniforge/releases/tag/24.11.3-2
[https://opengraph.githubassets.com/391f1095a82bf37b739da9801acd2ac0a00f1393779a52238f0ec8f76853d1df/conda-forge/miniforge/releases/tag/24.11.3-2]<https://github.com/conda-forge/miniforge/releases/tag/24.11.3-2>
Release Release 24.11.3-2 · conda-forge/miniforge - GitHub<https://github.com/conda-forge/miniforge/releases/tag/24.11.3-2>
What's Changed Rebuilt with fmt 11.0 since fmt 11.1 was incompatible with the ABI of fmt 11.0. This will improve compatibility with future packages that require fmt. Release 24.11.3 2 by @hmaarrfk...
github.com

Then create the environment for amber:

```
      mamba create -n amber "python<3.12" "numpy<2" scipy matplotlib cython rdkit pyyaml -y
```

Activate it:
```
      conda activate amber
```
And build amber with the python scripts, but without the built-in miniconda
```
cmake <YOUR-OPTIONS> -DDOWNLOAD_MINICONDA=FALSE -DBUILD_PYTHON=ON
```

Let me know if it doesn't work.
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Received on Sat Mar 22 2025 - 12:30:02 PDT