Colin Daniels colin-daniels

Needs band.yaml and POSCAR in the current directory and takes no arguments (just run python plotsvg.py).
To change render settings, edit the python script itself (see main() and RenderSettings).

Requires the following python packages (use pip or similar to install):

lxml
numpy
scipy
pymatgen
spglib

First either download or clone the repo here: https://github.com/colin-daniels/install-bgq

Then on your local machine:

Either edit or download an example config file for CCI BG/Q here: https://gist.github.com/colin-daniels/c29908b9bc2e904f7395 (make sure you replace login details and such appropriately)
Run ./download.sh r220548-20141024 to download the files locally.

Then:

On BG/Q, ensure that whatever $MODULEFILE_DIR is exists (example config

	#define _SILENCE_CXX17_ITERATOR_BASE_CLASS_DEPRECATION_WARNING
	#include <clang/AST/AST.h>
	#include <clang/AST/ASTConsumer.h>
	#include <clang/AST/RecursiveASTVisitor.h>
	#include <clang/Frontend/CompilerInstance.h>
	#include <clang/Frontend/FrontendAction.h>
	#include <clang/Tooling/Tooling.h>
	#undef _SILENCE_CXX17_ITERATOR_BASE_CLASS_DEPRECATION_WARNING

	#include <fstream>

	#!/bin/bash

	# dependencies: jq, grep, sed, tr, curl, and perl URI::Escape (or replace url_encode function)
	set -e
	orcid="0000-0002-3512-7146"
	# name to match when bolding in author list, should be abbreviated as in
	# "Given Names Last" -> "G. N. Last"
	match_name="C. Daniels"

	# whether to output as a numbered list instead of unordered (i.e. bullet points)

	# Maintainer: Colin Daniels <[email protected]>

	pkgname=libdftb+-git
	pkgver=18.2.r602.4d795c89
	_pkgname=dftbplus

	pkgver() {
	cd "$srcdir/$_pkgname"
	printf "%s" "$(git describe --long \| sed 's/\([^-]*-\)g/r\1/;s/-/./g')"
	}

	# Example config for CCI BG/Q, modify username and project name appropriately

	CCI_USER=CMNDcldn
	CCI_PROJ=CMND

	# Local directory where the rpm files will be downloaded
	RPMDIR=./rpms/$VERSION

	# RPM database path on remote machine
	RPMDBPATH=/gpfs/u/barn/$CCI_PROJ/shared/bgclang/rpm/$VERSION