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Conda package for cpptraj#1125

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dacase wants to merge 26 commits intoAmber-MD:condaAmber-MD/cpptraj:condafrom dacase:condadacase/cpptraj:condaCopy head branch name to clipboard

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Commits on Dec 19, 2024

• first complete cpptraj build--still needs packaging work

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• tweaks to readline for first conda build

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• tweaks to build.sh: no -openmp, include activate

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Commits on Dec 20, 2024

• to first version 0.1 on linux

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Commits on Dec 21, 2024

• include <algorithm> header, needed for the copy() and fill() methods

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• defined NEED_EXTERN_PC to prevent duplicate symbols in libreadine.a. Need to check if this is OK for Linux

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• use clang for Darwin, gnu for Linux

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• fix typos in build.sh; add arpack, openmm and openmp libraries

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• Revert "defined NEED_EXTERN_PC to prevent duplicate symbols in libreadine.a. Need to check if this is OK for Linux"

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• Revert "tweaks to readline for first conda build"

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Commits on Dec 22, 2024

• use -lncurses rather than ltermcap for external readline; will this break internal version?

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• look for readline headers in readline subdirectory, as I think should be expected; need to check for breaking internal readline

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• add readline to build, test to package

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• bump to version 0.3, mpi, pnetcdf, readline

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Commits on Dec 23, 2024

• build mpi, cuda and serial variants on Linux

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• fix glitch in build.sh that led to cpptraj itself not getting built

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• update location and sha to version 0.4

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• minor tweaks to mkrelease

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• only use coreutils and nvcc_linux-64 on linux

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Commits on Dec 25, 2024

• seems to be able to compile on osx with openmp enabled

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Commits on Dec 27, 2024

• go back to using path: rather than url:/sha: for now

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Commits on Jan 6, 2025

• mostly working, but need to get recursive headers into include/cpptraj, for use by pytraj

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Commits on Jan 8, 2025

• Try to improve compatibility with system readline libraries (Amber-MD#1126)

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Commits on Jan 10, 2025

• no longer need to skip aarch64

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Commits on Jan 14, 2025

• Have configure and cmake install headers for libcpptraj (Amber-MD#1129)

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• Merge branch 'master' into conda

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