v20.15.1

• Fix output status when the packing is performed for only fixed molecules. Output success instead of error.

v20.15.0

New features

• Support for Orthorhombic periodic boundary conditions. Thanks to the contributions of @yaoyi92. See: https://m3g.github.io/packmol/userguide.shtml#pbc
• New testing framework, that checks the distances in the resulting files using CellListMap.jl.

Commits

• Changed version file to 20.15.0
• support providing pbc as min and max, add test
• format code
• simplify code
• add solvprotein_pbc test
• rename is_pbc to using_pbc
• add some pbc tests
• Merge pull request #71 from yaoyi92/periodic_boundary_condition
• Merge pull request #75 from m3g/testing_with_julia
• try to install juliaup only if not installed
• uncomment the julia install line
• Merge pull request #74 from m3g/testing_with_julia
• move the pbc example to the input_files folder
• add "test OK" message.
• Update water_box_pbc.inp
• Update runtests.jl
• remove the explicit constraint in the pbc box example
• clean up comments and outputs
• for pbc we add an inside box constraint for all the atoms from -tol/2 to box+tol/2
• add comment for the example
• add water box pbc example
• output the pbc cell information in the pdb file
• set sizemax to pbc_box
• update the Makefile to include pbc
• add the new Intel ifx compiler
• implement periodic boundary condition for atom pairs and the cell linked list
• Merge pull request #72 from m3g/testing_with_julia
• add comment to script
• add solvprotein example
• add bilayer test
• add tests
• restore testing of generation of failed packing files
• tests with Julia

v20.14.4

• fix doc typo.

20.14.4

• Changed version file to 20.14.4
• update reference format and add DOI link
• Merge pull request #57 from m3g/release-20.14.3

v20.14.3

Full Changelog: v20.14.2...v20.14.3

v20.14.2

• Changed version file to 20.14.2
• improve error for wrong file types

v20.14.1

• Changed version file to 20.14.1
• bump version
• remove release file
• add signal routines
• rename example -> testing
• move signaling routines to new files
• ignore output example files
• add ieee_signaling example
• do not compile GENCAN with --fast-math
• fix safeguard for gpsupn
• avoid some compiler warnings

v20.14.0

• Changed version file to 20.14.0
• Merge pull request #48 from SSchott/master
• Add amber_ter_preserve for mobile molecule types
• update page in readme

v20.13.0

• Changed version file to 20.13.0
• Merge pull request #45 from m3g/xygauss
• update readme
• remove docs from master
• move docs to root
• create test index.html file
• Merge pull request #46 from SSchott/master
• Merge branch 'master' into xygauss
• Modified xygauss to avoid floating point exception
• removed old rest assignmnet
• add to f the result of xygauss below
• copied xygauss changes to new dir structure
• Merge remote-tracking branch 'upstream/master'
• Merge remote-tracking branch 'upstream/master'
• XYgauss gradient correction
• XYgauss comprest+getinp
• XYgauss surface

v20.12.0

• Changed version file to 20.12.0
• configure compiler in make test
• print current version
• update readme
• Merge pull request #44 from fedebenelli/FPM
• fpm installation instructions
• update scripts and readme file
• Merge pull request #41 from fedebenelli/master
• Merge pull request #42 from chenrui333/add-gcc-12
• ci: update to use ubuntu-22.04/macos-12
• ci: add gcc-12 support
• added fpm compatiblity