Difference between revisions of "NWChem"

@@ Line 1: / Line 1: @@
-__NOTOC__
-__NOEDITSECTION__
-[[Category:Software]][[Category:Chemistry]]
-{|<!--Main settings - REQUIRED-->
-|{{#vardefine:app|NWChem}}
-|{{#vardefine:url|http://www.nwchem-sw.org/index.php/Main_Page}}
-|{{#vardefine:exe|}} <!--Present manual instructions for running the software -->
-|{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF-->
-|{{#vardefine:pbs|}} <!--Enable PBS script wiki page link-->
-|{{#vardefine:policy|}} <!--Enable policy section -->
-|{{#vardefine:testing|}} <!--Enable performance testing/profiling section -->
-|{{#vardefine:faq|}} <!--Enable FAQ section -->
-|{{#vardefine:citation|}} <!--Enable Reference/Citation section -->
-|}
-<!-- ########  Template Body ######## -->
-<!--Description-->
-{{#if: {{#var: url}}|
-{{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}}
- NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle
-	- Biomolecules, nanostructures, and solid-state
-	- From quantum to classical, and all combinations
-	- Ground and excited-states
-	- Gaussian basis functions or plane-waves
-	- Scaling from one to thousands of processors
-	- Properties and relativistic effects
-<!--Modules-->
-==Required Modules==
-[[Modules|modules documentation]]
-===Serial===
-*{{#var:app}}
-==System Variables==
-* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
-* HPC_{{#uppercase:{{#var:app}}}}_BIN - execution program directory
-* HPC_{{#uppercase:{{#var:app}}}}_LIB - library directory
-* HPC_{{#uppercase:{{#var:app}}}}_DOC - documentation directory
-{{#if: {{#var: exe}}|==How To Run==
-WRITE INSTRUCTIONS ON RUNNING THE ACTUAL BINARY|}}
-{{#if: {{#var: conf}}|==Configuration==
-See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}}
-{{#if: {{#var: pbs}}|==PBS Script Examples==
-See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}}
-{{#if: {{#var: policy}}|==Usage Policy==
-WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}}
-{{#if: {{#var: testing}}|==Performance==
-WRITE PERFORMANCE TESTING RESULTS HERE|}}
-{{#if: {{#var: faq}}|==FAQ==
-*'''Q:''' **'''A:'''|}}
-{{#if: {{#var: citation}}|==Citation==
-If you publish research that uses {{{app}}} you have to cite it as follows:
-WRITE CITATION HERE
-|}}

Difference between revisions of "NWChem"

Revision as of 16:26, 15 April 2015

Navigation menu

Search