• Changed version file to 21.0.4
• Merge pull request #99 from Eigenstate/initial-coordinates
• Fix infinite loop guessing initial coordinates

What's Changed

• Fix possible infinite loop guessing initial coordinates by @Eigenstate in #99

Full Changelog: v21.0.3...v21.0.4

• Changed version file to 21.0.3
• Merge pull request #98 from Eigenstate/initialize-maxmove
• Initialize maxmove variable for all file types.
• remove space
• document the runtests.jl script execution

What's Changed

• Initialize maxmove input variable for all file types by @Eigenstate in #98

Full Changelog: v21.0.2...v21.0.3

What's Changed

• Update setup-fortran action by @awvwgk in #95
• fix type output of iftype molecule in error message by @lmiq in #96

New Contributors

• @awvwgk made their first contribution in #95

Full Changelog: v21.0.1...v21.0.2

Bug fix

• Fix restoration of center of mass coordinates inside movebad heuristic.

Breaking change

• Dropped support for MOLDY input and output.

Improvements

• Better definition of outside box and outside cube constraints, improving their behavior and performance.

Bugs fixed

• Fixed bug in the implementation of the PBCs.
• Fixed bug in the handling of fixed structures.

Regression

• Some performance regression resulted from fixing the above bugs.

Additional changes

• Lots of code refactoring, simplification, and modernization.

PRs

• refactor or PBC implementation / new outside box/cube / deprecate moldy support by @lmiq in #89
• only run over forward cells by @lmiq in #90

Full Changelog: v20.16.1...v21.0.0

Bug fix

• fix periodic condition handling when negative coordinates and box definitions are present

What's Changed

• Pbc negative coordinates by @lmiq in #88

Full Changelog: v20.16.0...v20.16.1

New feature

• Add hexadecimal_indices option to print all indices as hexadecimal independently of the number of atoms or residues in PDB files.

Comits

• Changed version file to 20.16.0
• Merge pull request #86 from m3g/hexadecimal_indices
• initialize hexadecimal_indices = .false.
• print residue indices in hexadecimal and add remark
• print residue number as hex if required
• add hexadecimal_indices option
• write test messages when running
• run CI on more modern settings

Bug fix

• Fix printing of connectivity when multiple connectivity lines exist per atom.

History

• Changed version file to 20.15.4
• Merge pull request #84 from m3g/fix_conect
• add test for connectivity
• write connect lines up to 4 atoms and in increasing order to follow PDB standard
• read repeated connectivity and print in the same CONECT line

• Changed version file to 20.15.3
• add error message if PBCs are not set properly

• Improve the progress bar printing.