robertodr

include(CheckCXXCompilerFlag)

list(APPEND ASAN_FLAGS "-fsanitize=address" "-fno-omit-frame-pointer")
foreach(flag IN LISTS ASAN_FLAGS)
  set(CMAKE_REQUIRED_FLAGS ${flag})
  check_cxx_compiler_flag(${flag} flag_works)
  unset(CMAKE_REQUIRED_FLAGS)
  if(flag_works)
    string(REPLACE " " ";" _flag ${flag})
    list(APPEND _asan_flags ${_flag})

robertodr

Keybase proof

I hereby claim:

• I am robertodr on github.
• I am robertodr (https://keybase.io/robertodr) on keybase.
• I have a public key whose fingerprint is 856B 1961 DB91 0E16 8F24 6C25 E4FA DFE6 DFB2 9C6E

To claim this, I am signing this object:

robertodr

;; reftex in markdown mode

;; if this isn't already set in your .emacs
(setq reftex-default-bibliography '("/path/to/library.bib"))

;; define markdown citation formats
(defvar markdown-cite-format)
(setq markdown-cite-format
      '(
        (?\C-m . "[@%l]")

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.

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

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

import cProfile

from dftd3.dftd3 import d3


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


coordinates = [

robertodr

import cProfile

from dftd3.dftd3 import D3Configuration, D3_derivatives


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


coordinates = [

robertodr

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

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

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 = {