robertodr

# Edit this configuration file to define what should be installed on
# your system.  Help is available in the configuration.nix(5) man page
# and in the NixOS manual (accessible by running ‘nixos-help’).

{ config, pkgs, ... }:

{
  imports =
    [ 
      "${builtins.fetchGit { url = "https://github.com/NixOS/nixos-hardware.git"; }}/framework/12th-gen-intel"

robertodr

DISK='/dev/disk/by-id/disk1'

sgdisk --zap-all ${DISK}

# syntax: --new=partnum:start:end
# syntax: --typecode=partnum:{hexcode|GUID}

# EFI system partition
sgdisk --new=1:1M:+1G --typecode=1:EF00 ${DISK}

robertodr

This is an OpenPGP proof that connects my OpenPGP key to this Github account. For details check out https://docs.keyoxide.org/advanced/openpgp-proofs/

[Verifying my OpenPGP key: openpgp4fpr:E4FADFE6DFB29C6E]

robertodr

{
  description = "veloxchem-hpc";
  inputs = {
    nixpkgs.url = "github:NixOS/nixpkgs/nixpkgs-unstable";
    flake-utils.url = "github:numtide/flake-utils";
    pypi-deps-db = {
      url = "github:DavHau/pypi-deps-db/a8ea7f774b76d3b61237c0bc20c97629a2248462";
      flake = false;
    };
    mach-nix = {

robertodr

{ config, pkgs, options, ... }:
let
  baseConfig = {
    allowUnfree = true;
  };

  unstable = import <nixos-unstable> { config = baseConfig; };
in
{
  imports = [

robertodr

import cProfile

from dftd3.dftd3 import D3Configuration, D3_derivatives


def main(order, config, charges, coordinates):
    _ = D3_derivatives(order, config, charges, *coordinates)


coordinates = [

robertodr

import cProfile

from dftd3.dftd3 import d3


def main(charges, coordinates, functional, damping):
    _, _, _ = d3(charges, coordinates, functional=functional, damp=damping)


coordinates = [

robertodr

from ipywidgets import interact, fixed, widgets


@interact(mol_xyz=fixed(pyridine_xyz), cube=widgets.SelectionSlider(options=["HOMO", "LUMO"], description="MO"))
def draw_geometry_and_cube(mol_xyz, cube):
    # Adapted from: https://adreasnow.com/Cheat%20Sheets/Python/Psi4Interactive/#viewing-psi4-molecules-with-cubes-py3dmol
    
    # read volumetric data
    with open(f"{cube}.cube", "r") as f:
        cube = f.read()

robertodr

try: dict
except: from UserDict import UserDict as dict

class Xlator(dict):
    """ All-in-one multiple-string-substitution class """
    def _make_regex(self):
        """ Build re object based on the keys of the current dictionary """
        return re.compile("|".join(map(re.escape, self.keys(  ))))

    def __call__(self, match):

robertodr

1. Compile LSDALTON.
2. Select a test (e.g. ddynam). Tests that use v1 of runtest are declared using the CMake macro add_lsdalton_runtest_v1. Choose one and cd to its folder.
3. Run it with ./test -b /build/folder
4. Edit the test script:
   • Adjust imports.
   • Declare filters as a list not an object.
   • Run the tests, looping over lists of inputs if necessary. Accumulate the exit code into the ierr variable.