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Issue with ASE's ORCA Output Parsing: Missing "CENTER OF MASS" Line Causes Dipole Moment Calculation Error
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0
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13
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January 11, 2026
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Missing OPLS-AA parameters for furfural and acetonitrile
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3
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36
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December 27, 2025
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Issues Reproducing CsPbI₃ Static Structure Factor Tutorial and Missing Example Files in dynasor Documentation
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3
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35
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December 8, 2025
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Possible issue with ShengBTE FORCE_CONSTANTS_3RD file handling
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4
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60
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November 14, 2025
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Trying the first steps with MP's API guide.
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1
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47
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October 31, 2025
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Fix bond/react dihedrals erroneous deletion upon non-self bond breaking
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1
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65
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October 31, 2025
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Arrow width not showing in Displacement vectors
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2
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38
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October 27, 2025
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Ovito for Apple silicon Mac opens large lammps file, but doesn't show any atoms
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6
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61
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October 15, 2025
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Initializing Filepad with URI mode raises InvalidName error
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4
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51
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October 14, 2025
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Invalid lattice parameters vs reported symmetry
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1
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31
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October 2, 2025
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Bug in creation of symmetrized cif files
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1
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28
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September 24, 2025
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Particles in the topology dataset have identifiers but trajectory particles do not
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3
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49
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September 23, 2025
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Spatial Correlation Function crashes on some structures
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4
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61
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September 18, 2025
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Ehull mismatch
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5
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48
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September 16, 2025
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System Reboots When Running LAMMPS with >24 MPI Ranks via Python (Windows 11, i9-13900K)
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3
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41
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September 15, 2025
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Disappearance of Energy Corrections for mp‑1100405 (ScTeRh) under GGA/GGA+U
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4
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60
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August 11, 2025
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EMC bug for overriding force field charges in groups with polymerization endpoints
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4
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99
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August 8, 2025
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Apparent bug handling alternative space group settings
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1
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41
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August 8, 2025
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(Bug in the DB?) Band gap for mp-1211100 became 0...
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14
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155
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August 4, 2025
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Bug when exporting lammps dump files
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1
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40
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August 4, 2025
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Link to the Tinker XYZ format in the doc probably need to be updated
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7
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68
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August 3, 2025
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Mp-api robocrys keyword search misses materials
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3
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80
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July 25, 2025
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Consistency issue between ThermoDoc and SummaryDoc
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3
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41
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September 8, 2025
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Inconsistent results from Materials Project API and the website?
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4
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36
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July 16, 2025
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Unexpected Shear Stress Drop After Restarting a Granular Simulation
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1
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48
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July 15, 2025
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Bulk modulus data returned from mp-api missing from webapp
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1
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48
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July 10, 2025
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Nan in the log.lammps
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1
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36
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June 22, 2025
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LAMMPS (Aug 2024) Problem to compute pairwise distance between atoms
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3
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47
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June 16, 2025
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BUG: atomate2 failed to compute the 3rd-order elastic tensor
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0
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32
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June 15, 2025
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Can't Accept GNoMe Dataset License Agreement
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4
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45
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June 12, 2025
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