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update README
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marco-foscato committed Jun 18, 2024
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Expand Up @@ -34,7 +34,7 @@ The workflow leading to the calculation of the fitness is summarised here:
export SPARTANEXE="_your_path_to_Spartan_executable/spartan20"
```
4. We now configure a remote computer (later referred to as a "remote worker") to run Gaussian DFT and, possibly, xTB calculations, which are typically executed in HPC service provider. The interface with one or more remote computers is managed by the tool [RemoteWorkersBridge](https://github.com/denoptim-project/RemoteWorkersBridge) (or git submodule RemoteWorkersBridge under the [tools](tools) folder). In general, we assume you have a way to send jobs to a queuing system on such HPC workers or start such jobs in whichever way according to what is suitable for your specific remote worker. In our case this task is performed by the command `submit_job_acc`, which we assume you'll make available in your HPC workers (TODO: make source available at [tools/submit_job_acc/submit_job_acc.sh](tools/submit_job_acc/submit_job_acc.sh)). The following steps allow to configure the bridge to a remote worker (in alternative, have a look at the [Test Run Without Remote Workers](#test-run-without-remote-workers) ).
4. We now configure a remote computer (later referred to as a "remote worker") to run Gaussian DFT and, possibly, xTB calculations, which are typically executed in HPC service provider. The interface with one or more remote computers is managed by the tool [RemoteWorkersBridge](https://github.com/denoptim-project/RemoteWorkersBridge) (or git submodule RemoteWorkersBridge under the [tools](tools) folder). In general, we assume you have a way to send jobs to a queuing system on such HPC workers or start such jobs in whichever way according to what is suitable for your specific remote worker. In our case this task is performed by the command `submit_job_acc` (see source in [tools/submit_job_acc/submit_job_acc.sh](tools/submit_job_acc/submit_job_acc.sh)), which we assume you'll make available in your HPC workers PATH. The following steps allow to configure the bridge to a remote worker (in alternative, have a look at the [Test Run Without Remote Workers](#test-run-without-remote-workers) ).
5. Create two pairs of ssh keys (with non-empty pass-phrase):
```
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