Commit 0732a039 authored by Samuel Tan's avatar Samuel Tan
Browse files

something changed?

parent cb6a95b7
File mode changed from 100644 to 100755
......@@ -21,13 +21,11 @@ what type of calculations are being prepared for, and
most importantly which software's input file format
to write to. The arguments currently implemented are:
-i path to xyz file
-x path to xyz file
-o path to output file
-t path to task file
-s path to template file
-t path to template file
Note that the optional arguments given override the values
in the task file. Lines beginning with '#' are treated as comments.
......@@ -80,6 +78,9 @@ Psi4 example:
As can be seen, ppcq looks for 'monomer_0' and 'monomer_1' and
then inserts the appropriate xyz numbers.
Please look at /short/k96/apps/src/ppqc/templates
for more examples of template files.
Softwarke currently supported:
......
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File mode changed from 100644 to 100755
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File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
File mode changed from 100644 to 100755
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