pyfrsoc

(★ 6)

A Python package for first-principles calculations of spin-orbit coupling (SOC) matrix elements and SOC contribution to zero-field splitting tensors

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Distributed-CC ★ 9

Distributed implementation of high-order coupled-cluster methods

Python

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jsDelivr

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Example

Command Glossary

Commands referenced in this DOCs, explained below.

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conda activate

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Activate a conda environment.
See also: `conda deactivate`.

conda activate myenv

Activate an existing environment named `myenv`:

conda activate {{path/to/myenv}}

Activate an existing environment located at custom path:

conda activate --stack myenv

Stack `myenv` environment on top of a previous environment making libraries/commands/variables from both accessible:

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conda create

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Create new conda environments.

conda create {{[-y|--yes]}} {{[-n|--name]}} py39 python=3.9 "numpy>=1.11" scipy

Create a new environment named `py39`, install Python 3.9, NumPy v1.11 or above in it, and the latest stable version of SciPy. Say yes to all confirmations:

conda create {{[-n|--name]}} myenv --file {{file1.yml}} --file {{file2.yml}}

Create a new environment named `myenv` and install packages listed in files:

conda create {{[-p|--prefix]}} {{path/to/myenv}}

Create a new environment at a custom path (i.e. prefix):

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mpirun

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Execute serial and parallel jobs in Open MPI.
See also: `mpic++`.

mpirun {{path/to/executable}}

Execute an Open MPI program:

mpirun -n {{n}} {{path/to/executable}}

Execute an Open MPI program with `n` parallel processes:

mpirun -oversubscribe {{path/to/executable}}

Allow more processes than available physical cores:

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python

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Python language interpreter.

python

Start a REPL (interactive shell):

python {{path/to/file.py}}

Execute a specific Python file:

python -i {{path/to/file.py}}

Execute a specific Python file and start a REPL:

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srun

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Run a command under the Slurm workload manager.

srun hostname

Run a simple command interactively:

srun --pty /bin/bash

Submit a basic interactive job:

srun {{[-n|--ntasks]}} 4 {{path/to/program}}

Run a job with 4 tasks (CPUs):

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module

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Modify a users' environment.

module avail

Display available modules:

module avail {{module_name}}

Search for a module by name:

module load {{module_name}}

Load a module:

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