From 47f7bde1644c989f6d825354c5336f8fca2e6c90 Mon Sep 17 00:00:00 2001 From: lopa <pardini@physik.hu-berlin.de> Date: Mon, 19 Mar 2018 12:12:39 +0100 Subject: [PATCH] added uploader-info.md --- doc/uploader-info.md | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) create mode 100644 doc/uploader-info.md diff --git a/doc/uploader-info.md b/doc/uploader-info.md new file mode 100644 index 0000000..8884213 --- /dev/null +++ b/doc/uploader-info.md @@ -0,0 +1,21 @@ +# elastic-parser + +## Main file + +The main file is INFO\_ElaStic. The parsing starts from this one and it fails if it is not present. + +## Other files + + The following files must be in the same folder as INFO\_ElaStic: + + * \*.xml (The name is chosen by the user, but it must be an exciting xml input file): data about the initial unit cell. + * Distorted\_Parameters: distortions used for the calculation. + * ElaStic\_2nd.in(_3rd.out): maximum Lagrangian strain and fit order. + * ElaStic\_2nd.out(_3rd.out): main output of the code. + + In the same folder as INFO\_ElaStic the must be a folder Energy\-vs\-Strain. Here there are the files: + + * \*\_CVe.dat: the Cross\-Validation Error. + * \*\_d2E.dat: second\-derivative of the energy. + * \*\-Energy.dat: energy\-vs\-strain. + -- GitLab