A rough start at some documents

andreww · Jan 21, 2013 · c425905 · c425905
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diff --git a/Docs/HOWTO b/Docs/HOWTO
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+(1) Do a full geometry optimization. Must be accurate with fine tolarances 
+* How accurate
+* Symmetry
+(2) Set up the strained cells.
+* How many strains
+* Choosing the symmetry
+* How big should the strains be?
+(3) Analysis
+* Check fits
+* What does output mean?
+
diff --git a/Docs/TODO b/Docs/TODO
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+Check what the orientation of the lattice vectors should be w.r.t. the strains and cart axes. Probably should convert to _ABC then back to _CART...
+Test (can I test with GULP? - yes, but stresses are in the wrong units)
+Seperate castep specific file handling in both scripts from genric maths
+Investigate 'reuse' eather a .check or .castep_bin file. Note, I've run into some cases of these failing on hector.
+Correct handling of errors (wrt the __append... functions).