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Commits on Oct 7, 2025

• Merge pull request #1 from msamytawfik/fix-espresso-profile

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  msamytawfik

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Commits on Oct 1, 2025

• minor fixes to scripts in lab3_samples

  msamytawfik

  committed
  bb29c17

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Commits on Mar 27, 2023

• bugfix for padded output

  Linux-cpp-lisp

  committed
  84f3d8c

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Commits on Mar 23, 2023

• update lab 5

  Linux-cpp-lisp

  committed
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Commits on Feb 22, 2023

• fix typos

  Linux-cpp-lisp

  committed
  5949462

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Commits on Feb 21, 2023

• update QE paths

  Linux-cpp-lisp

  committed
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• update paths

  Linux-cpp-lisp

  committed
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• update

  Linux-cpp-lisp

  committed
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• typo

  Linux-cpp-lisp

  committed
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• ase example QE

  Linux-cpp-lisp

  committed
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• better error reporting

  Linux-cpp-lisp

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Commits on Feb 20, 2023

• fix numpy type checks

  Linux-cpp-lisp

  committed
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• print stderr and out in case of failure

  Linux-cpp-lisp

  committed
  6d64e1e

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• Finish updating lab order

  Linux-cpp-lisp

  committed
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• Reorder with new lab

  Linux-cpp-lisp

  committed
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• for editing with flake8

  Linux-cpp-lisp

  committed
  64f9b6e

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Commits on Feb 2, 2023

• Update lammps.in

  bkoz37

  authored
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Commits on Feb 1, 2023

• format with `black`

  Linux-cpp-lisp

  committed
  18c76a7

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• clean up unused and print error messages

  Linux-cpp-lisp

  committed
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Commits on Jan 31, 2023

• lint

  Linux-cpp-lisp

  committed
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• Python packaging for easy install

  Linux-cpp-lisp

  committed
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Commits on Apr 20, 2021

• move ising/mc to lab6_samples

  simonbatzner

  committed
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Commits on Apr 6, 2021

• move AgI samples to new dir lab4_5_samples

  simonbatzner

  committed
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Commits on Apr 19, 2020

• updated path for lab 5

  bduschatko

  committed
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Commits on Apr 7, 2020

• removing unused data file

  bduschatko

  committed
  6ff5172

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• adding triclinic box option for lammps

  bduschatko

  committed
  acca61e

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• updating path issues

  bduschatko

  committed
  6e271a0

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• updating AgI data creation

  bduschatko

  committed
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Commits on Apr 6, 2020

• updated lammps executable for AgI

  bduschatko

  committed
  08f2b53

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• adding smaller AgI data file

  bduschatko

  committed
  dfb1ace

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• adding AgI partial rdf to output

  bduschatko

  committed
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Commits on Apr 5, 2020

• updating rdf files for AgI

  bduschatko

  committed
  3ed27b6

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• adding multiple rdf parsing for AgI

  bduschatko

  committed
  24848b1

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• remove total MSD from AgI workflow

  bduschatko

  committed
  2c9e01a

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• adding mapped FF enabled executable

  bduschatko

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