scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

configure script fixed 

make.depend added to .gitignore (not sure how correctly, though)
This commit is contained in:
Paolo Giannozzi 2021-10-25 06:51:04 +02:00
parent 0731ec4f47
commit f161ba0860
3 changed files with 17 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
.gitignore vendored
View File

@ -22,9 +22,7 @@ build/
bin/*
FoX
LIBBEEF
MBD
include/fft_defs.h
include/configure.h
include/qe_cdefs.h
install/config.log
@ -33,6 +31,8 @@ install/configure.msg
install/make-*
install/configure-*
install/uncompress-*
*/make.depend
*/*/make.depend
test-suite/*/test.err.*
test-suite/*/test.out.*
test-suite/*/pwscf*

3
configure vendored
View File

@ -58,8 +58,9 @@ elif [[ (-e make.inc) && (-e Makefile) ]] ; then
fi
test -e ./install/make.inc && rm ./install/make.inc
# compute dependencies (next line prevents bogus errors)
# compute dependencies (next two lines avoid bogus errors)
touch ./include/qe_cdefs.h
touch ./include/configure.h
./install/makedeps.sh
# run the autoconf configure with the given conf_flags

24
include/defs.h.README
View File

@ -27,11 +27,12 @@ You should not need to edit the following files:
PREPROCESSING OPTIONS USED IN *.h FILES AND IN THE SOURCES
Predefined by specific compilers:
_OPENMP OpenMP parallelization (all compilers)
* _OPENMP OpenMP parallelization (all compilers)
__GFORTRAN__ GNU gfortran
__INTEL_COMPILER Intel compiler
Hardware / Compiler:
* __CUDA Compilation for NVidia GPUs
__AIX Ibm rs/6000 machines (obsolescent)
__PGI Portland Group compiler workarounds for compiler bugs
_WIN32 Windows 32-bits
@ -41,21 +42,21 @@ New algorithms:
__DOUBLE_BUFFER Use double buffer algorithm for parallel FFTs
Parallel execution:
__MPI MPI parallelization
* __MPI MPI parallelization
__MPI_MODULE Compile with "USE mpi" instead of "include 'mpif.h'"
__MPI_NONBLOCKING Use nonblocking routines (e.g. mpi_ibcast, mpi_igatherv)
Libraries:
__FFTW FFT routines from internal FFTW library (default)
__FFTW3 FFT routines from external FFTW v.3 library
__DFTI FFT routines from Intel MKL library
* __FFTW FFT routines from internal FFTW library (default)
* __FFTW3 FFT routines from external FFTW v.3 library
* __DFTI FFT routines from Intel MKL library
__LINUX_ESSL Use blas/lapack/fft routines from IBM ESSL library
(linux version; aix version no longer supported)
__SCALAPACK Use Scalapack routines instead of internal ones
* __SCALAPACK Use Scalapack routines instead of internal ones
for parallel subspace diagonalization
__ELPA_2015 Use ELPA library (compatible with ELPA 2015.x, 2016.05)
__ELPA_2016 Use ELPA library (compatible with ELPA 2016.11, 2017.x, 2018.05)
__ELPA Use ELPA library (compatible with ELPA 2018.11, 2019.x, 2020.x)
* __ELPA Use ELPA library (compatible with ELPA 2018.11, 2019.x, 2020.x)
__MASS Use mathematical routines from IBM MASS library
(obsolete?)
__SX6 Use MathKeisan libraries for NEC SX machines
@ -66,9 +67,10 @@ Signals:
__TRAP_SIGUSR1 Enable signal trapping (experimental): code will stop
and save data if executable is signaled with USR1
IO / Reporting:
__HDF5 Enable I/O using parallel HDF5 (Fortran 2003
features needed to compile)
* __HDF5 Enable I/O using parallel HDF5
__CLOCK_SECONDS Translate clock from HH:mm:ss to only seconds
All other preprocessing flags are for debugging purposes and should not be
used unless you know what you are doing
The '*' in the first column marks the most important preprocessing flags.
The other preprocessing flags, and those not included in this list, are
either less likely to be useful, or are for debugging purposes and be used
only by knowledgeable people.