Retrieved the list of installed packages
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@ -85,6 +85,26 @@ def extract_thermo(yamlFileName):
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thermo = list(yaml.load_all(docs, Loader=Loader))
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thermo = list(yaml.load_all(docs, Loader=Loader))
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return thermo
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return thermo
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'''
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return the list of installed packages
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'''
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def get_installed_packages(lmp_binary):
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cmd_str = lmp_binary + " -h"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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output = p.stdout.split('\n')
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reading = False
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row = 0
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for l in output:
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if l != "":
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if l == "Installed packages:":
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reading = True
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n = row
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if reading == True and row > n:
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packages = l.strip()
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break
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row += 1
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return packages.split(" ")
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'''
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'''
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launch LAMMPS using the configuration defined in the dictionary config with an input file
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launch LAMMPS using the configuration defined in the dictionary config with an input file
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TODO:
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TODO:
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@ -116,7 +136,7 @@ if __name__ == "__main__":
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# read in the configuration of the tests
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# read in the configuration of the tests
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with open("config.yaml", 'r') as f:
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with open("config.yaml", 'r') as f:
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config = yaml.load(f, Loader=Loader)
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config = yaml.load(f, Loader=Loader)
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print(config)
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print(f"Configuration: {config}")
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# check if lmp_binary is specified in the config yaml
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# check if lmp_binary is specified in the config yaml
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if lmp_binary == "":
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if lmp_binary == "":
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@ -126,6 +146,9 @@ if __name__ == "__main__":
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else:
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else:
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lmp_binary = config['lmp_binary']
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lmp_binary = config['lmp_binary']
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packages = get_installed_packages(lmp_binary)
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print(f"List of installed packages: {packages}")
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# iterative over the input scripts
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# iterative over the input scripts
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for input in input_list:
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for input in input_list:
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input_test=input + '.test'
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input_test=input + '.test'
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