simonpintarelli

# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)

import os

import spack.compilers
from spack.package import *

simonpintarelli

# This file is not complete
# It still requires a lot of prunning
packages:
  all:
    # default compilers defined by the system
    # these reflect the current installed PE
    compiler: [gcc@8.3.0.20.10, gcc@9.3.0.20.10, cce@10.0.2.20.10, intel/19.1.1.217.20.10, intel/19.0.1.144.20.10, pgi/20.1.1.20.10]
    providers:
      mpi: [cray-mpich]
      mkl: [intel-mkl]

simonpintarelli

compilers:
- compiler:
    spec: gcc@8.3.0.20.10
    paths:
      cc: cc
      cxx: CC
      f77: ftn
      fc: ftn
    flags: {}
    operating_system: cnl7

simonpintarelli

Keybase proof

I hereby claim:

• I am simonpintarelli on github.
• I am simonpintarelli (https://keybase.io/simonpintarelli) on keybase.
• I have a public key whose fingerprint is 0069 E3F6 26EA FCDE 9B58 D982 D842 5ED2 B67B 15C1

To claim this, I am signing this object:

simonpintarelli

# Maintainer: Benoit Favre <benoit.favre@lif.univ-mrs.fr>
pkgname=ttf-computer-modern-fonts
pkgver=1
pkgrel=3
pkgdesc="Computer Modern in TTF (deprecated)"
url="http://www.mozilla.org/projects/mathml/fonts/"
arch=('any')
license=('custom:BakoMa')
source=(http://distfiles.gentoo.org/distfiles/texcm-ttf.zip
        license.txt)

simonpintarelli

{
  "control": {
    "processing_unit": "gpu",
    "std_evp_solver_type": "lapack",
    "gen_evp_solver_type": "lapack",
    "verbosity": 1
  },
  "parameters": {
    "electronic_structure_method": "pseudopotential",
    "xc_functionals": [

simonpintarelli

&CONTROL
  title = ' DEISA pw benchmark ',
  calculation = 'scf',
  restart_mode = 'from_scratch', ! 'restart',
  tprnfor = .true.,
  tstress = true,
  etot_conv_thr = 1.d-8,
  prefix = 'ausurf'
  pseudo_dir = './'
  outdir = './'

simonpintarelli

{
  "control": {
    "processing_unit": "gpu",
    "std_evp_solver_type": "lapack",
    "gen_evp_solver_type": "lapack",
    "verbosity": 1
  },
  "parameters": {
    "electronic_structure_method": "pseudopotential",
    "xc_functionals": [

simonpintarelli

# Maintainer: Levente Polyak <anthraxx[at]archlinux[dot]org>
# Maintainer: Massimiliano Torromeo <massimiliano.torromeo@gmail.com>

pkgname=python-ujson
_pkgname=ultrajson
pkgver=3.2.0
pkgrel=1
pkgdesc="Ultra fast JSON encoder and decoder for Python"
url="https://github.com/ultrajson/ultrajson"
arch=('x86_64')

simonpintarelli

import json
import spglib
import numpy as np


def irreducible_kpoints(fname_sirius_json="sirius.json"):
    sirius_config = json.load(open(fname_sirius_json, "r"))
    pos = sirius_config["unit_cell"]["atoms"]
    C = np.array(sirius_config["unit_cell"]["lattice_vectors"])
    positions = list(pos.values())