From 36e25aa953ade3d0331f5dec73c30729c9bd98ea Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 2 Mar 2022 16:33:24 -0800 Subject: [PATCH] links --- Python.md | 10 +++++----- Software-supporting-NWChem.md | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/Python.md b/Python.md index 6539c504..63ea619f 100644 --- a/Python.md +++ b/Python.md @@ -79,7 +79,7 @@ there are some gotchas - When writing to the database (`rtdb_put()`) it is the data from node zero that is written. - NWChem overrides certain default signal handlers so care must be - taken when creating processes (see Section describing [a scanning example](#scaning-a-basis-exponent-yet-again----plotting-and-handling-child-processes)). + taken when creating processes (see Section describing [a scanning example](#scaning-a-basis-exponent-yet-again-plotting-and-handling-child-processes)). ## NWChem extensions @@ -126,7 +126,7 @@ Section describing [handling exception](#handling-exceptions-from-nwchem)). with the given name. An -[example](#accessing-geometry-information----a-temporary-hack) +[example](#accessing-geometry-information-a-temporary-hack) below explains, in lieu of a Python wrapper for the geometry object, how to obtain the Cartesian molecular coordinates directly from the database. @@ -456,7 +456,7 @@ If your Python program detects an error, raise an unhandled exception. Do not call exit(1) since this may circumvent necessary clean-up of the NWChem execution environment. -### Accessing geometry information -- a temporary hack +### Accessing geometry information: a temporary hack In an ideal world the geometry and basis set objects would have full Python wrappers, but until then a back-door solution will have to @@ -526,7 +526,7 @@ NWChem input and pass it to `input_parse()` rather than setting parameters directly in the database. -### Scaning a basis exponent yet again -- plotting and handling child processes +### Scaning a basis exponent yet again: plotting and handling child processes ``` geometry units au O 0 0 0; H 0 1.430 -1.107; H 0 -1.430 -1.107 @@ -570,7 +570,7 @@ example](#scanning-a-basis-exponent-revisited) is modified so that instead of writing the data to a file for subsequent visualization, it is saved for subsequent visualization with Gnuplot (you'll need both Gnuplot and the corresponding package for Python in your PYTHONPATH. -Look at ). +Look at ). The issue is that NWChem traps various signals from the O/S that usually indicate bad news in order to provide better error handling and reliable diff --git a/Software-supporting-NWChem.md b/Software-supporting-NWChem.md index b339bab5..114c6400 100644 --- a/Software-supporting-NWChem.md +++ b/Software-supporting-NWChem.md @@ -94,7 +94,7 @@ feedback on this page content. The following programs can display cube files from [charge density](DPLOT.md#gaussian-gaussian-cube-format) and -[ESP](Properties.md#gaussian-cube-Files) and/or use +[ESP](Properties.md#gaussian-cube-files) and/or use [Molden](Properties.md#moldenfile) files - **gOpenMol**