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@@ -3,9 +3,10 @@ atomic-hpc | |
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[![travis](https://travis-ci.org/chrisjsewell/atomic-hpc.svg?branch=master)](https://travis-ci.org/chrisjsewell/atomic-hpc) | ||
[![coveralls](https://coveralls.io/repos/github/chrisjsewell/atomic-hpc/badge.svg?branch=master)](https://coveralls.io/github/chrisjsewell/atomic-hpc?branch=master) | ||
[![codacy](https://api.codacy.com/project/badge/Grade/e0b541be3f834f12b77c712433ee64c9)](https://www.codacy.com/app/chrisj_sewell/atomic-hpc?utm_source=github.com&utm_medium=referral&utm_content=chrisjsewell/atomic-hpc&utm_campaign=Badge_Grade) | ||
[![PyPI](https://img.shields.io/pypi/v/atomic-hpc.svg)](https://pypi.python.org/pypi/atomic-hpc/) | ||
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<!-- [![codacy](https://api.codacy.com/project/badge/Grade/e0b541be3f834f12b77c712433ee64c9)](https://www.codacy.com/app/chrisj_sewell/atomic-hpc?utm_source=github.com&utm_medium=referral&utm_content=chrisjsewell/atomic-hpc&utm_campaign=Badge_Grade) --> | ||
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**Project**: <https://github.com/chrisjsewell/atomic-hpc> | ||
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A package for running multiple executable scripts on both local and remote hosts, | ||
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@@ -33,38 +34,39 @@ Minimal Example | |
1. Write a yaml configuration file; each run must have a name and a unique id, | ||
then attributes can be set in the (global) `defaults` section or per run (run attributes will overwrite defaults): | ||
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**config.yaml**: | ||
```yaml | ||
defaults: | ||
environment: unix | ||
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process: | ||
unix: | ||
run: | ||
- echo "hallo world" > hallo.txt | ||
output: | ||
path: output | ||
runs: | ||
- id: 1 | ||
name: test_local | ||
- id: 2 | ||
name: test_other | ||
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``` | ||
**config.yaml**: | ||
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```yaml | ||
defaults: | ||
environment: unix | ||
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process: | ||
unix: | ||
run: | ||
- echo "hallo world" > hallo.txt | ||
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output: | ||
path: output | ||
runs: | ||
- id: 1 | ||
name: test_local | ||
- id: 2 | ||
name: test_other | ||
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``` | ||
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2. Submit it with the command line app (use -h to see all options): | ||
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>> run_config config.yaml | ||
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3. The results will be available in the output path, with one folder per run: | ||
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>> ls -R output | ||
output/1_test_local: | ||
config_1.yaml hallo.txt | ||
output/2_test_other: | ||
config_2.yaml hallo.txt | ||
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Minimal Example (Remote and PBS) | ||
-------------------------------- | ||
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@@ -73,6 +75,7 @@ Jobs can be submitted to remote hosts and, optionally, | |
[PBS](https://en.wikipedia.org/wiki/Portable_Batch_System) type systems. | ||
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**config_remote.yaml** | ||
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```yaml | ||
runs: | ||
- id: 1 | ||
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@@ -119,6 +122,7 @@ This is file 1 | |
``` | ||
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**config.yaml**: | ||
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```yaml | ||
defaults: | ||
description: quantum-espresso run | ||
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@@ -135,7 +139,7 @@ defaults: | |
file1: path/to/input.txt | ||
scripts: | ||
- path/to/script1.in | ||
process: | ||
unix: | ||
run: | ||
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@@ -156,7 +160,8 @@ runs: | |
``` | ||
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**Run**: | ||
``` | ||
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```console | ||
>> run_config config.yaml | ||
>> ls -R output | ||
output/1_run1: | ||
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@@ -182,7 +187,7 @@ process: | |
start_in_temp: true | ||
run: | ||
- my_program > @{wrkpath}/output.log | ||
``` | ||
``` | ||
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Outputs | ||
------- | ||
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@@ -321,7 +326,7 @@ If you open 'id_rsa.pub' it should contain one line of, similar to: | |
ssh-rsa AAAAB3NzaC1yc2EAAAABIwAAAQEAwRDgM+iQg7OaX/CFq1sZ9jl206nYIhW9SMBqsOIRvGM68/6o6uxZo/D4IlmQI9sAcU5FVNEt9dvDanRqUlC7ZtcOGOCqZsj1HTGD3LcOiPNHYPvi1auEwrXv1hDh4pmJwdgZCRnpewNl+I6RNBiZUyzLzp0/2eIyf4TqG1rpHRNjmtS9turANIv1GK1ONIO7RfVmmIk/jjTQJU9iJqje9ZSXTSm7rUG4W8q+mWcnACReVChc+9mVZDOb3gUZV1Vs8e7G36nj6XfHw51y1B1lrlnPQJ7U3JdqPz6AG3Je39cR1vnfALxBSpF5QbTHTJOX5ke+sNKo//kDyWWlfzz3rQ== [email protected] | ||
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Now log in to the HPC and open (or create) the file '~/.ssh/authorized_keys'. | ||
In a new line at the end of this file, you should add a comment (starting with #) about where that keypair comes from | ||
In a new line at the end of this file, you should add a comment (starting with #) about where that keypair comes from | ||
and then in a second line you should copy and paste the complete contents of your 'id_rsa.pub' file. | ||
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#MAC in the office | ||
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