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Use
heredoc when passing CP2K input file to executable to avoid stack size / argument limit
#60
opened Dec 4, 2024 by
svandenhaute
i-PI
anisotropic barostat implementation is constant stress, not constant volume
#57
opened Nov 29, 2024 by
svandenhaute
streamline geometry missing values (energy has
None whereas forces as np.nan)
#55
opened Nov 28, 2024 by
svandenhaute
symlink
parsl.log, submit_scripts, and task_logs in main working directory for easier debugging
#54
opened Nov 28, 2024 by
svandenhaute
More verbose SLURM config generator + emphasize need for either container or worker_init
#33
opened Jul 30, 2024 by
svandenhaute
ProTip!
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