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Recent Releases of calphy

calphy - 1.4.3

What's Changed

  • example 7 bug fix and tests/test_ex07 inclusion by @Varun-nair1997 in https://github.com/ICAMS/calphy/pull/173
  • bug fix by @srmnitc in https://github.com/ICAMS/calphy/pull/175
  • Fix bug solid by @srmnitc in https://github.com/ICAMS/calphy/pull/177

New Contributors

  • @Varun-nair1997 made their first contribution in https://github.com/ICAMS/calphy/pull/173

Full Changelog: https://github.com/ICAMS/calphy/compare/1.4.2...1.4.3

- Python
Published by srmnitc 12 months ago

calphy - 1.4.2

What's Changed

  • Pull main to add_swap by @srmnitc in https://github.com/ICAMS/calphy/pull/150
  • fix import by @srmnitc in https://github.com/ICAMS/calphy/pull/151
  • fix np by @srmnitc in https://github.com/ICAMS/calphy/pull/152
  • Merge from main by @srmnitc in https://github.com/ICAMS/calphy/pull/154
  • update branch by @srmnitc in https://github.com/ICAMS/calphy/pull/161
  • Add swap by @srmnitc in https://github.com/ICAMS/calphy/pull/165
  • Allow flexible ufm params by @srmnitc in https://github.com/ICAMS/calphy/pull/166
  • Bug fix by @srmnitc in https://github.com/ICAMS/calphy/pull/167
  • fix ufm params by @srmnitc in https://github.com/ICAMS/calphy/pull/168
  • update docs by @srmnitc in https://github.com/ICAMS/calphy/pull/170

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.13...1.4.2

- Python
Published by srmnitc about 1 year ago

calphy - 1.3.13

What's Changed

  • Add plotter by @srmnitc in https://github.com/ICAMS/calphy/pull/160
  • Update pressure convergence by @srmnitc in https://github.com/ICAMS/calphy/pull/163

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.11...1.3.13

- Python
Published by srmnitc over 1 year ago

calphy - 1.3.11

What's Changed

  • Addition of singularity build file and documentation to run calculations using the container. by @SebastianHavens in https://github.com/ICAMS/calphy/pull/144
  • Improvements to singularity documentation by @SebastianHavens in https://github.com/ICAMS/calphy/pull/145
  • fix free energy by @srmnitc in https://github.com/ICAMS/calphy/pull/148
  • Add parse by @srmnitc in https://github.com/ICAMS/calphy/pull/149
  • Process fixes by @srmnitc in https://github.com/ICAMS/calphy/pull/153
  • Update doc by @srmnitc in https://github.com/ICAMS/calphy/pull/157
  • Update cm correction based on https://doi.org/10.1063/5.0044833 by @srmnitc in https://github.com/ICAMS/calphy/pull/159

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.10...1.3.11

- Python
Published by srmnitc over 1 year ago

calphy - 1.3.10

What's Changed

  • Fix deprecated scipy.integrate.cumtrapz by @stefanhiemer in https://github.com/ICAMS/calphy/pull/137
  • Fix Slurm queuename. by @stefanhiemer in https://github.com/ICAMS/calphy/pull/141

New Contributors

  • @stefanhiemer made their first contribution in https://github.com/ICAMS/calphy/pull/137

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.9...1.3.10

- Python
Published by srmnitc almost 2 years ago

calphy - 1.3.9

What's Changed

  • do not allow melting when lattice is fixed by @srmnitc in https://github.com/ICAMS/calphy/pull/135

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.8...1.3.9

- Python
Published by srmnitc about 2 years ago

calphy - 1.3.8

What's Changed

  • Example changes by @srmnitc in https://github.com/ICAMS/calphy/pull/126
  • Fix syntax typo by @niklassiemer in https://github.com/ICAMS/calphy/pull/128
  • Return phase strings from getcommontangets by @pmrv in https://github.com/ICAMS/calphy/pull/132

New Contributors

  • @niklassiemer made their first contribution in https://github.com/ICAMS/calphy/pull/128

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.7...1.3.8

- Python
Published by srmnitc about 2 years ago

calphy - 1.3.7

What's Changed

  • update support functions by @srmnitc in https://github.com/ICAMS/calphy/pull/119
  • fix indentations by @srmnitc in https://github.com/ICAMS/calphy/pull/120
  • Fix ph by @srmnitc in https://github.com/ICAMS/calphy/pull/121

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.6...1.3.7

- Python
Published by srmnitc over 2 years ago

calphy - 1.3.6

What's Changed

  • add utils by @srmnitc in https://github.com/ICAMS/calphy/pull/113
  • State the correct input key in MeltedError by @pmrv in https://github.com/ICAMS/calphy/pull/116
  • Update find_w call sites by @pmrv in https://github.com/ICAMS/calphy/pull/114
  • prevent div by 0 in liquid by @srmnitc in https://github.com/ICAMS/calphy/pull/117
  • remove alchemy keywords by @srmnitc in https://github.com/ICAMS/calphy/pull/118

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.2...1.3.6

- Python
Published by srmnitc over 2 years ago

calphy - 1.3.2

What's Changed

  • Save input by @srmnitc in https://github.com/ICAMS/calphy/pull/110

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.1...1.3.2

- Python
Published by srmnitc over 2 years ago

calphy - 1.3.1

What's Changed

  • give reasonable defaults by @srmnitc in https://github.com/ICAMS/calphy/pull/109

Full Changelog: https://github.com/ICAMS/calphy/compare/1.3.0...1.3.1

- Python
Published by srmnitc over 2 years ago

calphy - 1.3.0

What's Changed

  • Update branch by @srmnitc in https://github.com/ICAMS/calphy/pull/107
  • Standardise pair styles by @srmnitc in https://github.com/ICAMS/calphy/pull/108

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.17...1.3.0

- Python
Published by srmnitc over 2 years ago

calphy - 1.2.17

What's Changed

  • Remove pyscal2 by @srmnitc in https://github.com/ICAMS/calphy/pull/101
  • Clean code by @srmnitc in https://github.com/ICAMS/calphy/pull/103
  • Add cp example by @srmnitc in https://github.com/ICAMS/calphy/pull/104
  • Fix order by @srmnitc in https://github.com/ICAMS/calphy/pull/106

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.14...1.2.17

- Python
Published by srmnitc over 2 years ago

calphy - 1.2.14

What's Changed

  • Switch to pydantic by @srmnitc in https://github.com/ICAMS/calphy/pull/86
  • Fix 88 by @srmnitc in https://github.com/ICAMS/calphy/pull/89
  • Have unique filenames by @srmnitc in https://github.com/ICAMS/calphy/pull/91
  • add methods for phase diagram calculation by @srmnitc in https://github.com/ICAMS/calphy/pull/96
  • update phase diagram module by @srmnitc in https://github.com/ICAMS/calphy/pull/97
  • Fix pair for scaled by @srmnitc in https://github.com/ICAMS/calphy/pull/98
  • explicitely change box size is mode melting temp is used by @srmnitc in https://github.com/ICAMS/calphy/pull/99
  • Fix automated tm by @srmnitc in https://github.com/ICAMS/calphy/pull/100

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.12...1.2.14

- Python
Published by srmnitc over 2 years ago

calphy - 1.2.12

What's Changed

  • Changed all instances where a random seed is generated for lammps so … by @SebastianHavens in https://github.com/ICAMS/calphy/pull/83
  • Fixing indentation error by @SebastianHavens in https://github.com/ICAMS/calphy/pull/84
  • Fix 71 by @srmnitc in https://github.com/ICAMS/calphy/pull/85

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.11...1.2.12

- Python
Published by srmnitc over 2 years ago

calphy - 1.2.11

What's Changed

  • Min mode by @srmnitc in https://github.com/ICAMS/calphy/pull/80
  • update comp transformation by @srmnitc in https://github.com/ICAMS/calphy/pull/81

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.10...1.2.11

- Python
Published by srmnitc almost 3 years ago

calphy - 1.2.10

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.9...1.2.10

- Python
Published by srmnitc almost 3 years ago

calphy - 1.2.9

What's Changed

  • fix #71 by @srmnitc in https://github.com/ICAMS/calphy/pull/72
  • Fix lammps commands by @srmnitc in https://github.com/ICAMS/calphy/pull/75

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.8...1.2.9

- Python
Published by srmnitc about 3 years ago

calphy - 1.2.8

What's Changed

  • More lammps customisation by @srmnitc in https://github.com/ICAMS/calphy/pull/70

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.7...1.2.8

- Python
Published by srmnitc over 3 years ago

calphy - 1.2.7

What's Changed

  • test docs by @srmnitc in https://github.com/ICAMS/calphy/pull/68
  • More lammps customisation by @srmnitc in https://github.com/ICAMS/calphy/pull/69

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.6...1.2.7

- Python
Published by srmnitc over 3 years ago

calphy - 1.2.6

What's Changed

  • Allow pair styles with additional options by @Leimeroth in https://github.com/ICAMS/calphy/pull/52
  • Bug fixes by @srmnitc in https://github.com/ICAMS/calphy/pull/53
  • add browsable input by @srmnitc in https://github.com/ICAMS/calphy/pull/54
  • Read data not dump by @Leimeroth in https://github.com/ICAMS/calphy/pull/58
  • Update docs by @srmnitc in https://github.com/ICAMS/calphy/pull/64
  • update getting started by @srmnitc in https://github.com/ICAMS/calphy/pull/65
  • switch to gh-pages by @srmnitc in https://github.com/ICAMS/calphy/pull/66
  • Example/dcc by @srmnitc in https://github.com/ICAMS/calphy/pull/67

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.4...1.2.6

- Python
Published by srmnitc over 3 years ago

calphy - 1.2.4

What's Changed

  • Fix mass by @srmnitc in https://github.com/ICAMS/calphy/pull/51

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.3...1.2.4

- Python
Published by srmnitc over 3 years ago

calphy - 1.2.3

What's Changed

  • Allow custom cmdargs for lammps object by @Leimeroth in https://github.com/ICAMS/calphy/pull/46
  • Fix tm by @srmnitc in https://github.com/ICAMS/calphy/pull/49

New Contributors

  • @Leimeroth made their first contribution in https://github.com/ICAMS/calphy/pull/46

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.2...1.2.3

- Python
Published by srmnitc over 3 years ago

calphy - 1.2.2

What's Changed

  • Update/comp integration by @srmnitc in https://github.com/ICAMS/calphy/pull/45

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.1...1.2.2

- Python
Published by srmnitc almost 4 years ago

calphy - 1.2.1

What's Changed

  • Update input.py by @SebastianHavens in https://github.com/ICAMS/calphy/pull/44

New Contributors

  • @SebastianHavens made their first contribution in https://github.com/ICAMS/calphy/pull/44

Full Changelog: https://github.com/ICAMS/calphy/compare/1.2.0...1.2.1

- Python
Published by srmnitc almost 4 years ago

calphy - 1.2.0

What's Changed

  • Feature/input data file by @srmnitc in https://github.com/ICAMS/calphy/pull/41 : Adds support to read in LAMMPS dump files as a starting point. Earlier only LAMMPS data files were supported.
  • Feature/automated alchemy by @srmnitc in https://github.com/ICAMS/calphy/pull/42 : Add a new mode composition_scaling which allows for automated calculation in which composition of a chemical species is scaled.

Full Changelog: https://github.com/ICAMS/calphy/compare/1.1.4...1.2.0

- Python
Published by srmnitc almost 4 years ago

calphy - 1.1.4

Full Changelog: https://github.com/ICAMS/calphy/compare/1.1.3...1.1.4

- Python
Published by srmnitc almost 4 years ago

calphy - 1.1.3

Full Changelog: https://github.com/ICAMS/calphy/compare/1.1.1...1.1.3

- Python
Published by srmnitc almost 4 years ago

calphy - 1.1.1

What's Changed

  • Fix issues with spring constant and add validation by @srmnitc in https://github.com/ICAMS/calphy/pull/39
  • Update/pressure by @srmnitc in https://github.com/ICAMS/calphy/pull/40

Full Changelog: https://github.com/ICAMS/calphy/compare/1.0.4...1.1.1

- Python
Published by srmnitc almost 4 years ago

calphy - 1.0.4

What's Changed

  • fix pressure logging by @srmnitc in https://github.com/ICAMS/calphy/pull/36
  • Feature/spring constants by @srmnitc in https://github.com/ICAMS/calphy/pull/37
  • Feature/structure by @srmnitc in https://github.com/ICAMS/calphy/pull/34

- Python
Published by srmnitc almost 4 years ago

calphy - 1.0.3

- Python
Published by srmnitc about 4 years ago

calphy - 1.0.2

Update License

- Python
Published by srmnitc about 4 years ago

calphy - 1.0.0

v1.0.0 is a breaking, complete overhaul of the input parsing in Calphy. The documentation and tests have been updated accordingly.

What's Changed

  • enable separate switching times for fe and ts modes by @srmnitc in https://github.com/ICAMS/calphy/pull/27
  • update reversible scaling run by @srmnitc in https://github.com/ICAMS/calphy/pull/28 (#25 )
  • Do not assume all pair_coeff come with a path by @pmrv in https://github.com/ICAMS/calphy/pull/23
  • Restructure input by @srmnitc in https://github.com/ICAMS/calphy/pull/29
    • Potential can be input in a file instead of pair-coeff terms
    • update pscale/tscale methods
    • specify dependencies with version number (#30, #22)

New Contributors

  • @pmrv made their first contribution in https://github.com/ICAMS/calphy/pull/23

Full Changelog: https://github.com/ICAMS/calphy/compare/0.9.0...1.0.0

- Python
Published by srmnitc about 4 years ago

calphy - 0.9.0

Changes

  • Update documentation and add more examples
  • Minor renaming of results keys to enable easier parsing

Bug fixes

  • Bug fixes for SGE in scheduler

Improvements

  • Add traj_interval keyword which enables recording of MD trajectory (#20 )
  • Add modes tscale and pscale for direct temperature and pressure scaling (#24 )

- Python
Published by srmnitc over 4 years ago

calphy - 0.8.0

Updates

  • Update alchemical changes to use hybrid/scale method removing the restriction with fix adapt #18

- Python
Published by srmnitc over 4 years ago

calphy - 0.7.2

Features

  • Fix relative paths automatically #15
  • Add to pypi

- Python
Published by srmnitc over 4 years ago

calphy - 0.7.0

Add melting point calculation protocol

- Python
Published by srmnitc over 4 years ago

calphy - 0.6.1

The new release significantly changes the LAMMPS backend. The dependence on fix adapt is completely removed, making calphy suitable for use with any interatomic potential implemented in LAMMPS.

- Python
Published by srmnitc over 4 years ago

calphy - 0.5.8

First release of calphy

- Python
Published by srmnitc over 4 years ago