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| ### A Pluto.jl notebook ### | |
| # v0.17.1 | |
| using Markdown | |
| using InteractiveUtils | |
| # This Pluto notebook uses @bind for interactivity. When running this notebook outside of Pluto, the following 'mock version' of @bind gives bound variables a default value (instead of an error). | |
| macro bind(def, element) | |
| quote | |
| local iv = try Base.loaded_modules[Base.PkgId(Base.UUID("6e696c72-6542-2067-7265-42206c756150"), "AbstractPlutoDingetjes")].Bonds.initial_value catch; b -> missing; end |
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machakann
/ profile_ezfilter.vim
Created
February 11, 2020 09:57
The script to profile osa_filter() function in asyncomplete-ezfilter.vim
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| function! Tic(...) | |
| if a:0 > 0 && !empty(a:1) | |
| if exists(':PP') == 2 | |
| PP! a:1 | |
| else | |
| echomsg string(a:1) | |
| endif | |
| endif | |
| let s:starttime = reltime() | |
| endfunction |
machakann
/ kemologo.vim
Created
September 22, 2018 16:33
きょうもどったん！ばったん！お・お・さ・わ・ぎ！！！ (ｳｯﾎﾎﾎｰﾎﾎｗｗｗｗｗｗｗ)
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| function! s:KemonofriendsFill(rowoffset, coloffset) abort | |
| let filling = [] | |
| for i in range(15 + a:rowoffset*2) | |
| let line = repeat(' ', 187 + a:coloffset*2) | |
| let filling += [line] | |
| endfor | |
| call append(0, filling) | |
| endfunction | |
| function! KemonofriendsLogo(...) abort |
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| #!/bin/bash | |
| # Version string of gamess to use | |
| if [ -z "$GAMESS_PATH" ]; then | |
| GAMESS_PATH="/opt/gamess/rungms" | |
| fi | |
| # Version string of gamess to use | |
| if [ -z "$GAMESS_VER" ]; then | |
| GAMESS_VER="00" | |
| fi |
machakann
/ coumarin.inp
Created
September 16, 2018 12:01
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| $CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=B3LYPV3 MAXIT=50 MULT=1 $END | |
| $SYSTEM TIMLIM=525600 MWORDS=100 $END | |
| $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END | |
| $SCF DIRSCF=.TRUE. $END | |
| $DATA | |
| Coumarin | |
| C1 | |
| C 6.0 2.36439 0.71434 0.00000 | |
| C 6.0 2.30658 -0.68323 0.00000 | |
| C 6.0 1.08599 -1.33517 0.00000 |
machakann
/ caffeine.inp
Created
September 15, 2018 13:17
Caffeine - Single Point Energy - MP2/6-311G(d)
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| $CONTRL SCFTYP=RHF RUNTYP=ENERGY MPLEVL=2 MAXIT=30 MULT=1 | |
| NZVAR=66 $END | |
| $SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END | |
| $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END | |
| $SCF DIRSCF=.TRUE. $END | |
| $ZMAT DLC=.TRUE. AUTO=.TRUE. $END | |
| $DATA | |
| Caffeine | |
| C1 | |
| N 7.0 1.31200 -1.04790 0.00250 |
machakann
/ alanine.inp
Created
September 15, 2018 13:10
Alanine - Single Point Energy - CCSD(T)/6-311G
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| $CONTRL SCFTYP=RHF RUNTYP=ENERGY CCTYP=CCSD(T) MAXIT=50 MULT=1 NZVAR=33 $END | |
| $SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END | |
| $BASIS GBASIS=N311 NGAUSS=6 $END | |
| $SCF DIRSCF=.TRUE. $END | |
| $ZMAT DLC=.TRUE. AUTO=.TRUE. $END | |
| $DATA | |
| Alanine | |
| C1 | |
| H 1.0 0.38827 1.48218 -0.22171 | |
| C 6.0 0.32693 0.39806 0.04886 |
machakann
/ gamess_2018R1_openblas_with_threading.diff
Last active
September 15, 2018 12:28
A patch to use OpenBLAS (threading enabled) for GAMESS 2018-R1 (modified https://github.com/easybuilders/easybuild-easyconfigs/blob/41a0c87d3d72f4103f3ed75c934650086f4fb4d1/easybuild/easyconfigs/g/GAMESS-US/GAMESS-US-20130501-R1_openblas.patch)
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| diff -uprN ./gamess_orig/config ./gamess/config | |
| --- ./gamess_orig/config 2018-02-15 11:10:06.000000000 +0800 | |
| +++ ./gamess/config 2018-09-11 22:56:48.292120310 +0800 | |
| @@ -562,7 +562,7 @@ else | |
| echo "Type 'ls /opt/pgi/osx86-64/*/lib/* to look for libblas.a from PGI" | |
| endif | |
| echo " " | |
| -echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'none': " | |
| +echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'openblas' or 'none': " | |
| set GMS_MATHLIB=$< |
machakann
/ gamess_2018R1_openblas.diff
Last active
September 15, 2018 12:28
A patch to use OpenBLAS (threading disabled) for GAMESS 2018-R1 (modified https://github.com/easybuilders/easybuild-easyconfigs/blob/41a0c87d3d72f4103f3ed75c934650086f4fb4d1/easybuild/easyconfigs/g/GAMESS-US/GAMESS-US-20130501-R1_openblas.patch)
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| diff -uprN ./gamess_orig/config ./gamess/config | |
| --- ./gamess_orig/config 2018-02-15 11:10:06.000000000 +0800 | |
| +++ ./gamess/config 2018-09-11 22:56:48.292120310 +0800 | |
| @@ -562,7 +562,7 @@ else | |
| echo "Type 'ls /opt/pgi/osx86-64/*/lib/* to look for libblas.a from PGI" | |
| endif | |
| echo " " | |
| -echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'none': " | |
| +echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'openblas' or 'none': " | |
| set GMS_MATHLIB=$< |
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