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#!/usr/bin/env python3

from rdkit.Chem.rdmolfiles import MolFromMol2File
from rdkit.Chem.rdMolAlign import AlignMol

import argparse

if __name__ == "__main__":
    PARSER = argparse.ArgumentParser(
        description="""Compute optimal RMSD of two structures.

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# Snitch runtime

SNRT_BANSHEE = /root/src/mlir/snRuntime-banshee
SNRT_VERILATOR = /root/src/mlir/snRuntime-cluster

CC1 = /tools/riscv-llvm/bin/clang-12 -cc1
LD = /tools/riscv-llvm/bin/riscv32-unknown-elf-clang

CC1FLAGS =
CC1FLAGS += -triple riscv32-unknown-unknown-elf

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@inproceedings{nowak_establishing_2015,
	title = {Establishing a Base of Trust with Performance Counters for Enterprise Workloads},
	booktitle = {{USENIX} Annual Technical Conference},
	author = {Nowak, Andrzej and Yasin, Ahmad and Mendelson, Avi and Zwaenepoel, Willy},
	date = {2015},
}

@inproceedings{yasin_top-down_2014,
	location = {{CA}, {USA}},
	title = {A Top-Down method for performance analysis and counters architecture},

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WARNING: ThreadSanitizer: data race (pid=18138)
  Read of size 8 at 0x7b2800000130 by thread T2:
    #0 std::__1::deque<std::__1::function<void ()>, std::__1::allocator<std::__1::function<void ()> > >::empty() const /src/install/llvm-debug-omptsan/bin/../include/c++/v1/deque:1401 (sycl-helloworld.x+0x50525a)
    #1 std::__1::queue<std::__1::function<void ()>, std::__1::deque<std::__1::function<void ()>, std::__1::allocator<std::__1::function<void ()> > > >::empty() const /src/install/llvm-debug-omptsan/bin/../include/c++/v1/queue:291 (sycl-helloworld.x+0x502668)
    #2 hipcpu::detail::async_queue::work() /src/install/hipSYCL-debug-omptsan/bin/../include/hipSYCL/contrib/hipCPU/hip/detail/queue.hpp:173 (sycl-helloworld.x+0x502325)
    #3 hipcpu::detail::async_queue::work() /src/install/hipSYCL-debug-omptsan/bin/../include/hipSYCL/contrib/hipCPU/hip/detail/queue.hpp:171 (sycl-helloworld.x+0x502310)
    #4 operator() /src/install/hipSYCL-debug-omptsan/bin/../include/hipSYCL/contrib/hipCPU/hip/detail/queue.hpp:98 

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WARNING: ThreadSanitizer: data race (pid=8682)
  Read of size 8 at 0x7b2800000130 by thread T2:
    #0 std::__1::deque<std::__1::function<void ()>, std::__1::allocator<std::__1::function<void ()> > >::empty() const /src/install/llvm-debug-omptsan/bin/../include/c++/v1/deque:1401 (sycl-helloworld.x+0x50557a)
    #1 std::__1::queue<std::__1::function<void ()>, std::__1::deque<std::__1::function<void ()>, std::__1::allocator<std::__1::function<void ()> > > >::empty() const /src/install/llvm-debug-omptsan/bin/../include/c++/v1/queue:291 (sycl-helloworld.x+0x502868)
    #2 hipcpu::detail::async_queue::work() /src/install/hipSYCL-debug-omptsan/bin/../include/hipSYCL/contrib/hipCPU/hip/detail/queue.hpp:182 (sycl-helloworld.x+0x5024da)
    #3 hipcpu::detail::async_queue::work() /src/install/hipSYCL-debug-omptsan/bin/../include/hipSYCL/contrib/hipCPU/hip/detail/queue.hpp:180 (sycl-helloworld.x+0x5024c5)
    #4 operator() /src/install/hipSYCL-debug-omptsan/bin/../include/hipSYCL/contrib/hipCPU/hip/detail/queue.hpp:98 (

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#!/usr/bin/python
# -*- coding: utf-8 -*-

import sys
import json
import argparse
import xml.etree.ElementTree as et

import networkx as nx

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FROM ubuntu:18.04
LABEL name="spack-linux-ubuntu18.04-x86_64"

####################################################
#                   Spack Setup                    #
####################################################
ARG SPACK_GIT_URL=https://github.com/spack/spack.git
ARG SPACK_GIT_BRANCH=develop
ARG SPACK_GIT_HASH=af65146ef69fcde10d53b2ee12f82a9c28361e23
####################################################

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#!/usr/bin/env python3
###########################################################
# This is free and unencumbered software released into the public domain.

# Anyone is free to copy, modify, publish, use, compile, sell, or
# distribute this software, either in source code form or as a compiled
# binary, for any purpose, commercial or non-commercial, and by any
# means.

# In jurisdictions that recognize copyright laws, the author or authors

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#!/usr/bin/env python
# Copyright: (c) 2019, Federico Ficarelli <[email protected]>
# GNU General Public License v3.0+ (see COPYING or https://www.gnu.org/licenses/gpl-3.0.txt)

import argparse
import datetime as dt

TIME_FORMAT = "%H:%M"

parser = argparse.ArgumentParser(

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FROM ubuntu:18.04

LABEL name="llvm-nightly-ubuntu18.04-x86_64"
LABEL maintainer="[email protected]"

ENV LANG C.UTF-8

RUN apt-get update &&\
    apt-get install -f -y apt-utils &&\
    apt-get -f -y upgrade &&\