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:
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}) |
I hereby claim:
To claim this, I am signing this object:
;; 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]") |
ddynam
). Tests that use v1 of runtest are declared using the CMake macro add_lsdalton_runtest_v1
. Choose one and cd
to its folder../test -b /build/folder
test
script:
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): |
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() |
import cProfile | |
from dftd3.dftd3 import d3 | |
def main(charges, coordinates, functional, damping): | |
_, _, _ = d3(charges, coordinates, functional=functional, damp=damping) | |
coordinates = [ |
import cProfile | |
from dftd3.dftd3 import D3Configuration, D3_derivatives | |
def main(order, config, charges, coordinates): | |
_ = D3_derivatives(order, config, charges, *coordinates) | |
coordinates = [ |
{ config, pkgs, options, ... }: | |
let | |
baseConfig = { | |
allowUnfree = true; | |
}; | |
unstable = import <nixos-unstable> { config = baseConfig; }; | |
in | |
{ | |
imports = [ |
{ | |
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 = { |