thing wants doctor hall
could get doctor hall's influence by showing technology or offering to help
normal:
#!/usr/bin/env python3 | |
import pytoml as toml | |
import argparse | |
import subprocess | |
import sys | |
def main(): | |
p = argparse.ArgumentParser('cargo-unused') | |
# TODO: Should have an --all flag that detects unused deps on all crates in a workspace |
diff --git a/crates.d/crates.toml b/crates.d/crates.toml | |
index d5c2351..480de2a 100644 | |
--- a/crates.d/crates.toml | |
+++ b/crates.d/crates.toml | |
@@ -85,3 +85,4 @@ lammps-sys = { tag = "v0.3.0", git = "https://github.com/ExpHP/lammps-sys" } | |
rayon = "0.8" | |
vasp-poscar = "0.1.1" | |
path_abs = { rev = "72c767cfabe27", git = "https://github.com/vitiral/path_abs" } | |
+frunk = "0.1.36" | |
diff --git a/crates.d/rsp2-tasks.Cargo.toml b/crates.d/rsp2-tasks.Cargo.toml |
/// Either `[X]` (for `I = usize`) or `Indexed<I, [X]>`. | |
pub type SliceType<I, X> = <() as IndexFamily<I, X>>::Slice; | |
/// Either `Vec<X>` (for `I = usize`) or `Indexed<I, Vec<X>>`. | |
pub type OwnedType<I, X> = <() as IndexFamily<I, X>>::Owned; | |
/// Can be used to retrofit support for Indexed into old vec/slice-based interfaces. | |
/// | |
/// The associated types `Slice` and `Owned` are `[X]` and `Vec<X>` for `I = usize`, | |
/// and `Indexed<I, _>` for anything else. That makes them suitable for retrofitting |
/* ************************************************************************ ** | |
** This file is part of rsp2, and is licensed under EITHER the MIT license ** | |
** or the Apache 2.0 license, at your option. ** | |
** ** | |
** http://www.apache.org/licenses/LICENSE-2.0 ** | |
** http://opensource.org/licenses/MIT ** | |
** ** | |
** Be aware that not all of rsp2 is provided under this permissive license, ** | |
** and that the project as a whole is licensed under the GPL 3.0. ** | |
** ************************************************************************ */ |
$ python3 | |
Python 3.6.5 (default, May 11 2018, 04:00:52) | |
[GCC 8.1.0] on linux | |
Type "help", "copyright", "credits" or "license" for more information. | |
>>> d=json.load(open('gamma-dynmat.json')) | |
Traceback (most recent call last): | |
File "<stdin>", line 1, in <module> | |
FileNotFoundError: [Errno 2] No such file or directory: 'gamma-dynmat.json' | |
>>> d=json.load(open('whyyyyyyy-091-a/gamma-dynmat.json')) | |
>>> list(d) |
Each file is a lammps log from computing forces at 124 displacements. Each structure has a single atom displaced 1e-3 angstroms from its equilibrium position.
Abbreviated logs show only the energy lines.
Abbreviated log using run 1 pre no post no
, only showing the Step Temp E_pair...
lines.
Here you can see a pattern that the 0th, 1st, 10th, 20th, 30th, 40th, etc. energies are around -919 eV
, while the rest are around -889 eV
. The 919
value is the correct one.
/* ************************************************************************ ** | |
** This file is licensed under EITHER the MIT license or the Apache 2.0 ** | |
** license, at your option. ** | |
** ** | |
** http://www.apache.org/licenses/LICENSE-2.0 ** | |
** http://opensource.org/licenses/MIT ** | |
** ************************************************************************ */ | |
use ::Idx; | |
use ::std::marker::PhantomData; |
pub mod id_hash { | |
use ::std::collections::{HashSet, HashMap}; | |
use ::std::hash::{Hasher, BuildHasherDefault}; | |
/// Hashes u64s to themselves, assuming they already come from | |
/// a uniform distribution. | |
/// | |
/// THIS IS PROBABLY A BAD IDEA. | |
#[derive(Debug, Default)] | |
pub struct IdHasher(Option<u64>); |