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eee4492
Start adding support for automatically getting and building netcdf
drroe Feb 28, 2021
4f3dcce
Fix extra space, make executable
Feb 28, 2021
2d118e0
Download and build netcdf automatically
Feb 28, 2021
2f493ab
Fix netcdf specified build failure message
Feb 28, 2021
ca5610e
Move all logic for determining if and how netcdf will be built to con…
Mar 1, 2021
e200020
Hide some debug info. Ensure clean is run before make
Mar 1, 2021
becbe56
Make script more general so it can be potentially used for other libr…
Mar 2, 2021
a0a0fea
Rename to make more general
Mar 2, 2021
809b437
Add messages about downloading and unpacking
Mar 2, 2021
e04a347
Move question to get_library.sh
Mar 2, 2021
78ed802
Change indents in get_library. Simplify logic for checking for bundle…
Mar 2, 2021
8661e65
Try to determine SRCDIR automatically if not specified.
Mar 2, 2021
e555411
Start trying to automatically build bzip2
Mar 2, 2021
d91531d
Try to handle case where library has a Makefile but not configure
Mar 2, 2021
2e5530d
Improve error message
Mar 2, 2021
5440dc0
Add support for getting zlib. Reorder CC and CFLAGS position when inv…
Mar 2, 2021
902b814
Fix 'error: identifier "_LIB_VERSION_TYPE" is undefined' with intel c…
Mar 2, 2021
01c372e
Start adding code for math library.
Mar 2, 2021
5d630d3
Add some internal documentation
drroe Mar 2, 2021
75e5925
Consolidate error message code for TestProgram silent. Have Determine…
drroe Mar 2, 2021
b17909f
Skip asking user about building if already built once before
Mar 2, 2021
8fce47d
Rebuild checks for zlib and bzlib
Mar 2, 2021
bdab836
Add install of openblas
Mar 3, 2021
1ebf6bc
Set up make command if not already set
Mar 3, 2021
decc78a
Fix up formatting
Mar 3, 2021
e09d0ab
Pass in FC and FFLAGS
Mar 3, 2021
f8d2f23
Fix syntax error
Mar 3, 2021
80767c0
Start generalizing for different BLAS external builds. Pass FC but no…
Mar 3, 2021
43e3326
Add code for building vanilla lapack/blas
Mar 3, 2021
d8e701e
Add uninstall_lib target
Mar 3, 2021
2608097
Add concept of a cpptraj include directory
Mar 3, 2021
ee365e2
Add uninstall_inc target
Mar 3, 2021
537f8e2
Add --buildlibs option
Mar 3, 2021
dd4bbf4
Fix typo in variable
Mar 3, 2021
2620317
Add note
Mar 3, 2021
592d98a
Fix issues with SRCDIR
Mar 3, 2021
dab406d
Add pnetcdf
Mar 3, 2021
66dffa9
Disable pnetcdf interfaces that cpptraj does not use
Mar 3, 2021
13cbfcd
Add build of fftw
Mar 3, 2021
960caf7
Disable fortran interface for fftw. Only enable pnetcdf when mpi is s…
Mar 3, 2021
aac774f
Add message that compiling may be time-consuming
Mar 3, 2021
9c9dab5
Add small blurb about --buildlibs
Mar 3, 2021
7d2ff3e
Put intel header fix into configure. Add zlib include path to externa…
Mar 4, 2021
2097aa9
Use zlib include path from external config
Mar 4, 2021
9466ac8
Define M_PI and M_PI_2 if not defined; some intel compilers do not ha…
Mar 4, 2021
4aeb497
Add --nobuildlibs option to avoid asking about building libraries. Wi…
Mar 4, 2021
36bec8d
Add note about --nobuildlibs
Mar 4, 2021
a2cf7f8
Fix uninstall rule to remove more fftw stuff
Mar 4, 2021
3e792ad
Fix detection of cpptraj test root directory, and use it to find nece…
Mar 4, 2021
be2cfde
Ensure the files in the dat directory get installed to PREFIX when pr…
Mar 4, 2021
40cbacb
CPPTRAJ_NDIFF and CPPTRAJ_NPROC are now set by CPPTRAJ_TEST_ROOT whic…
Mar 4, 2021
de0d357
Add --buildlibs to Linux GNU parallel Jenkins build so pnetcdf check …
drroe Mar 4, 2021
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2 changes: 1 addition & 1 deletion Jenkinsfile
Original file line number Diff line number Diff line change
Expand Up @@ -129,7 +129,7 @@ pipeline {

steps {
unstash "source"
sh "./configure --with-netcdf --with-fftw3 -mpi gnu"
sh "./configure --with-netcdf --with-fftw3 -mpi --buildlibs gnu"
sh "make -j4 install"
sh "make -e DO_PARALLEL='mpiexec -n 2' check"
sh "make -e DO_PARALLEL='mpiexec -n 4' check"
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11 changes: 8 additions & 3 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -92,11 +92,16 @@ CPPTRAJ also makes use of the following libraries that are bundled with CPPTRAJ.
CPPTRAJ also uses the PCG32 and Xoshiro 128++ pseudo-random number generators.

`./configure gnu` should be adequate to set up compilation for most systems.
For systems without BLAS/LAPACK/ARPACK and/or NetCDF libraries installed,
For systems without BLAS/LAPACK, FFTW, and/or NetCDF libraries installed,
the `-amberlib` flag can be specified to use the ones already compiled in
an AmberTools installation (`$AMBERHOME` must be set), e.g.
`./configure -amberlib gnu`. C++11 support is required to enable particle mesh
Ewald (PME) calculation support.
`./configure -amberlib gnu`. If enabled libraries are not present, CPPTRAJ's
configure can attempt to download and install them into $CPPTRAJHOME. By default
CPPTRAJ will ask if these should be installed; the '--buildlibs' option can
be used to try to automatically install any missing enabled library. To prevent
CPPTRAJ from asking about building external libraries, use the '--nobuildlibs'
option.
C++11 support is required to enable particle mesh Ewald (PME) calculation support.

For multicore systems, the `-openmp` flag can
be specified to enable OpenMP parallelization, e.g. `./configure -openmp gnu`.
Expand Down
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