Difference between revisions of "ESPRESSO"
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| + | {|<!--CONFIGURATION: REQUIRED--> | ||
| + | |{{#vardefine:app|Espresso}} | ||
| + | |{{#vardefine:url|http://www.quantum-espresso.org}} | ||
| + | <!--CONFIGURATION: OPTIONAL (1=ON)--> | ||
| + | |{{#vardefine:mod|1}} <!--MODULES - NOW REQUIRED--> | ||
| + | |{{#vardefine:intel|}} <!-- "11.1" - Compiler Module Choice --> | ||
| + | |{{#vardefine:mpi|}} <!-- "openmpi/1.6"- MPI Module Choice --> | ||
| + | |{{#vardefine:exe|1}} <!--RUNNING --> | ||
| + | |{{#vardefine:conf|1}} <!--CONFIGS--> | ||
| + | |{{#vardefine:pbs|}} <!--PBS SCRIPTS--> | ||
| + | |{{#vardefine:policy|1}} <!--POLICY--> | ||
| + | |{{#vardefine:testing|1}} <!--TESTING/PROFILING--> | ||
| + | |{{#vardefine:faq|1}} <!--FAQ--> | ||
| + | |{{#vardefine:citation|1}} <!--CITATION--> | ||
| + | |{{#vardefine:installation|1}} <!--INSTALLATION--> | ||
| + | |} | ||
| + | <!--BODY--> | ||
| + | <!--Description--> | ||
| + | {{#if: {{#var: url}}| | ||
| + | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| + | '''Espresso''' , Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), "is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft)." It is a open-source software and developed by join efforts of the DEMOCRITOS National Simulation Center(Trieste), SISSA (Trieste), the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, the Université Pierre et Marie Curie, the Princeton University, the Massachusetts Institute of Technology, and Oxford University. | ||
| + | |||
| + | <!--Modules--> | ||
| + | ==Environment Modules== | ||
| + | Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | ||
| + | |||
| + | ==System Variables== | ||
| + | *HPC_ESPRESSO_DIR - installation directory | ||
| + | *HPC_ESPRESSO_BIN - executable directory | ||
| + | *ESPRESSO_PSEUDO - database directory | ||
| + | |||
| + | ==Configuration== | ||
| + | See [[Espresso_Configuration]] for ESPRESSO configuration details. | ||
| + | |||
| + | ==SLURM Script Example== | ||
| + | See [[Espresso_SLURM]] page for Espresso SLURM script examples. | ||
| + | |||
| + | <!--Turn the Table of Contents and Edit paragraph links ON/OFF--> | ||
| + | __NOTOC____NOEDITSECTION__ | ||
Latest revision as of 20:22, 8 November 2022
Description
Espresso website
Espresso , Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), "is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft)." It is a open-source software and developed by join efforts of the DEMOCRITOS National Simulation Center(Trieste), SISSA (Trieste), the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, the Université Pierre et Marie Curie, the Princeton University, the Massachusetts Institute of Technology, and Oxford University.
Environment Modules
Run module spider Espresso to find out what environment modules are available for this application.
System Variables
- HPC_ESPRESSO_DIR - installation directory
- HPC_ESPRESSO_BIN - executable directory
- ESPRESSO_PSEUDO - database directory
Configuration
See Espresso_Configuration for ESPRESSO configuration details.
SLURM Script Example
See Espresso_SLURM page for Espresso SLURM script examples.