vdikan

FROM vdikan/siesta-spack:latest as builder


# What we want to install and how we want to install it
# is specified in a manifest file (spack.yaml)
RUN mkdir /opt/spack-environment \
&&  (echo "spack:" \
&&   echo "  specs:" \
&&   echo "  - siesta+libxc ^libxc@3.0.0" \
&&   echo "  - atom-dft ^libxc@3.0.0" \

vdikan

#!/usr/bin/env bb

(ns vega-serv)


(import (java.net ServerSocket))
(require '[clojure.string :as string]
         '[clojure.java.io :as io]
         '[cheshire.core :as json]
         '[clojure.tools.cli :refer [parse-opts]])

vdikan

;;; str-split : Apr 2006 Doug Hoyte, hcsw.org.
;;; ----
;;; Splits a string 'str into a list of strings
;;; that were separated by the delimiter character 'ch
;;; ----
;;; Efficient as possible given that we can't count on
;;; 'str being an immutable string.

(define (str-split str ch)
  (let ((len (string-length str)))

vdikan

(defpackage bibtex
  (:use :cl :parser-combinators :alexandria)
  (:export parse)
  (:documentation
   "Parse bibtex files.

The current state is quite fragile and didn't go through any extensive testing.

There is one external function: PARSE."))

vdikan

Assembled notes on SIESTA’s deps manual installation

Where the ml environment module command is shown the previous dependencies are meant to be made visible, usually through $LD_LIBRARY_PATH variable or similarly. Check README files.

Also, edit --prefix-es accordingly.

LibXC v.3.0.1

version="3.0.1"

vdikan

#
SIESTA_ARCH=Spack-shell-in-Master-template-Serial
#
# Machine specific settings might be:
#
# 1. Inherited from environmental variables
#    (paths, libraries, etc)
# 2. Set from a 'fortran.mk' file that is
#    included below (compiler names, flags, etc) (Uncomment first)
#