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@wpoely86
wpoely86 / waitforib.service
Last active November 5, 2023 20:28
Script and systemd unit to wait until at least one infiniband interface is active
[Unit]
Description=Wait for infiniband to become active
Wants=network-online.target
After=network-online.target
[Service]
Type=oneshot
ExecStart=/usr/bin/waitforib.sh
RemainAfterExit=yes
#include <algorithm>
#include <chrono>
#include <cstring>
#include <iostream>
#include <memory>
#include <mutex>
#include <thread>
#include <vector>
#include <getopt.h>
@wpoely86
wpoely86 / move_gh_repo.py
Created February 9, 2021 11:20
python script to clone and push github repos to azure devops repos.
#!/usr/bin/env python3
import tempfile
from github import Github
from git import Repo, remote
from msrest.authentication import BasicAuthentication
from azure.devops.connection import Connection
from azure.devops.v6_0.git import GitRepositoryCreateOptions
diff --git a/hit.h b/hit.h
index f414211..2e5a1e6 100644
--- a/hit.h
+++ b/hit.h
@@ -640,10 +640,26 @@ protected:
s.moveTo(btString);
}
+ batch(const batch &other)
+ {
This file has been truncated, but you can view the full file.
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 (no tag) Driver
Git: Rev {master} 13bf41bd1b0dd2a39d
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
@wpoely86
wpoely86 / output-opt10.dat
Last active February 15, 2016 12:54
Two failed PSI4 tests
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 (no tag) Driver
Git: Rev {master} e4070d002474257
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
@wpoely86
wpoely86 / Clebsch-Gordan.py
Created March 2, 2015 11:10
Generates all Clebsh Gordan coefficients starting from a given j1 and j2 and outputs a html file. How to use: ./Clebsch-Gordan.py 0.5 0.5 > output.html
#!/usr/bin/env python3
"""
Generates all Clebsh Gordan coefficients starting from a given j1 and j2 and
outputs a html file. How to use:
./Clebsch-Gordan.py 0.5 0.5 > output.html
Ward Poelmans <wpoely86@gmail.com> (2014)
"""
import sys
import numpy as np
@wpoely86
wpoely86 / sointegrals.cc
Created February 11, 2015 15:19
SO integrals for PSI + CheMPS2
#include <libplugin/plugin.h>
#include "psi4-dec.h"
#include <libparallel/parallel.h>
#include <liboptions/liboptions.h>
#include <libmints/mints.h>
#include <libmints/sointegral_twobody.h>
#include <libpsio/psio.h>
#include <hdf5.h>
-----------------------------------------------------------------------
PSI4: An Open-Source Ab Initio Electronic Structure Package
PSI 4.0.0-beta5 Driver
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93)
@wpoely86
wpoely86 / README.md
Last active March 14, 2023 22:07
Diverging Stacked Bar Chart

Diverging Stacked Bar Chart

We create a diverging stacked bar chart to plot a 5 point Likert scale. There a lots of ways to plot a Likert scale but according to Robbins & Heiberger, a diverging stacked bar chart is the best and I agree.

I've used D3.js. There is also an R package by Robbins & Heiberger.

The original can be found at github