4.1.4

What's Changed

• modify license from Apache License 2.0 to CC BY-NC 4.0 (#22)
• upgrade dependent liblaries in Dockerfiles
  • Base image (cpu) : ubuntu:18.04 -> ubuntu:20.04
  • Base image (gpu) : nvidia/cuda:9.1-devel -> nvidia/cuda:11.1.1-devel-ubuntu20.04
  • FFTW : fftw-3.3.5 -> fftw-3.3.8

4.1.3

• fix issue #19 (pr: #20)
  • outputs may contain errors when using -t options in specific versions.

Please update MEGADOCK version if you use GPU version and -t option with the following releases:

• 4.1.0/4.1.1/4.1.2

4.1.2

• change OSS license to Apache License 2.0

4.1.1

version 4.1.1 (April 17, 2019)

minor changes

• change default Makefile PATH to UNIX default PATH style
• change user-working-dir from data-dir (./data/) to project-root (./)
  • fix docs, Dockerfiles, docker images, etc.
  • change PATH style of target .pdb file inSAMPLE.table
• delete HOST file

4.1.0

version 4.1.0 (April 9, 2019)

major changes

• improve the sorting algorithm of docking score
  • use custom insertion-sort with cut-off in sorting scores of all docking angles, instead of using thrust::sort_by_key at fft_process.cpp/.cu
• change target GPU arch: sm_21 to sm_60 (#7)
• apply modifications from megadock-4.0.3

minor changes

• fix CRLF problems (main.cu, fft_process.cu)

4.0.2

version 4.0.2
Mar 25, 2015: updated for some memory allocation problems