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Config file for ABINIT

Sep 7th, 2011
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  1. #
  2. # Generic config file for ABINIT (documented template)
  3. #
  4. # After editing this file to suit your needs, you may save it as
  5. # "~/.abinit/build/<hostname>.ac" to keep these parameters as per-user
  6. # defaults. Just replace "<hostname>" by the name of your machine,
  7. # excluding the domain name.
  8. #
  9. # Example: if your machine is called "myhost.mydomain", you will save
  10. # this file as "~/.abinit/build/myhost.ac".
  11. #
  12. # You may put this file at the top level of an ABINIT source tree as well,
  13. # in which case its definitions will apply to this particular tree only.
  14. #
  15. # Hint: If you do not know the name of your machine, just type "hostname".
  16. #
  17.  
  18. #
  19. # IMPORTANT NOTES
  20. #
  21. # 1. Setting CPPFLAGS, CFLAGS, CXXFLAGS, or FCFLAGS manually is not
  22. # recommended and will override any other mechanism involved in their
  23. # configuration. A gentler way to do is to use the "--with-*-optflags"
  24. # command-line options of the "configure" script. See below for details.
  25. #
  26. # 2. Do not forget to remove the leading "#" on a line when you customize
  27. # an option.
  28. #
  29.  
  30. # ---------------------------------------------------------------------------- #
  31. # Global build options #
  32. # ---------------------------------------------------------------------------- #
  33.  
  34. # Enable 64-bit compiler flags (default is no)
  35. #
  36. # Note: when necessary, fine-grained tuning may be achieved by setting
  37. # the CPPFLAGS_64BITS, CFLAGS_64BITS, CXXFLAGS_64BITS, and
  38. # FCFLAGS_64BITS variables manually.
  39. #
  40. enable_64bit_flags="yes"
  41.  
  42. # Enable debug mode (default is basic)
  43. #
  44. # Allowed values:
  45. #
  46. # * no : strip debugging symbols
  47. # * yes : keep debugging symbols and allow for user-defined flags
  48. # * basic : add '-g' option when the compiler allows for it
  49. # * enhanced : disable optimizations and debug verbosely
  50. # * paranoid : enhanced debugging with additional warnings
  51. # * naughty : paranoid debugging with array bound checks
  52. #
  53. # Levels other than no and yes are "profile mode" levels in which
  54. # user-defined flags are overriden and optimizations disabled (see
  55. # below)
  56. #
  57. # Note: debug levels are incremental, i.e. the flags of one level are
  58. # appended to those of the previous ones
  59. #
  60. #enable_debug="yes"
  61.  
  62. # Enable compiler hints (default is yes)
  63. #
  64. # Allowed values:
  65. #
  66. # * no : do not apply any hint
  67. # * yes : apply all available hints
  68. #
  69. #enable_hints="no"
  70.  
  71. # Select optimization level whenever possible (default is standard,
  72. # except when debugging is in profile mode - see above - in which case
  73. # optimizations are turned off)
  74. #
  75. # Supported levels:
  76. #
  77. # * no : disable optimizations
  78. # * yes : enable optimizations with user-defined flags
  79. # * safe : build slow and very reliable code
  80. # * standard : build fast and reliable code
  81. # * aggressive : build very fast code, regardless of reliability
  82. #
  83. # Levels other than no and yes are "profile mode" levels in which
  84. # user-defined flags are overriden
  85. #
  86. # Note:
  87. #
  88. # * this option is ignored when debugging is in profile mode
  89. #
  90. #enable_optim="aggressive"
  91.  
  92. # Where to install ABINIT (default is /usr/local)
  93. #
  94. prefix="/share/apps/abinit/6.8.1"
  95.  
  96. # ---------------------------------------------------------------------------- #
  97. # C support #
  98. # ---------------------------------------------------------------------------- #
  99.  
  100. # C preprocessor (should not be set in most cases)
  101. #
  102. #CPP="/usr/bin/cpp"
  103.  
  104. # C preprocessor custom debug flags (when enable_debug=yes)
  105. #
  106. #CPPFLAGS_DEBUG="-DDEV_MG_DEBUG_MODE"
  107.  
  108. # C preprocessor custom optimization flags (when enable_optim=yes)
  109. #
  110. #CPPFLAGS_OPTIM="-DDEV_DIAGO_DP"
  111.  
  112. # C preprocessor additional custom flags
  113. #
  114. #CPPFLAGS_EXTRA="-P"
  115.  
  116. # Forced C preprocessor flags
  117. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  118. #
  119. #CPPFLAGS="-P"
  120.  
  121. # ------------------------------ #
  122.  
  123. # C compiler
  124. #
  125. #CC="gcc"
  126.  
  127. # C compiler custom debug flags (when enable_debug=yes)
  128. #
  129. #CFLAGS_DEBUG="-g3"
  130.  
  131. # C compiler custom optimization flags (when enable_optim=yes)
  132. #
  133. #CFLAGS_OPTIM="-O5"
  134.  
  135. # C compiler additional custom flags
  136. #
  137. #CFLAGS_EXTRA="-O2"
  138.  
  139. # Forced C compiler flags
  140. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  141. #
  142. #CFLAGS="-O2"
  143.  
  144. # C linker custom debug flags (when enable_debug=yes)
  145. #
  146. #CC_LDFLAGS_DEBUG="-Wl,-debug"
  147.  
  148. # C linker custom optimization flags (when enable_optim=yes)
  149. #
  150. #CC_LDFLAGS_OPTIM="-Wl,-ipo"
  151.  
  152. # C linker additional custom flags
  153. #
  154. #CC_LDFLAGS_EXTRA="-Bstatic"
  155.  
  156. # Forced C linker flags
  157. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  158. #
  159. #CC_LDFLAGS="-Bstatic"
  160.  
  161. # C linker custom debug libraries (when enable_debug=yes)
  162. #
  163. #CC_LIBS_DEBUG="-ldebug"
  164.  
  165. # C linker custom optimization libraries (when enable_optim=yes)
  166. #
  167. #CC_LIBS_OPTIM="-lopt_funcs"
  168.  
  169. # C linker additional custom libraries
  170. #
  171. #CC_LIBS_EXTRA="-lrt"
  172.  
  173. # Forced C linker libraries
  174. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  175. #
  176. #CC_LIBS="-lrt"
  177.  
  178. # ---------------------------------------------------------------------------- #
  179. # C++ support #
  180. # ---------------------------------------------------------------------------- #
  181.  
  182. # Note: the XPP* environment variables will likely have no effect
  183.  
  184. # C++ preprocessor (should not be set in most cases)
  185. #
  186. #XPP="/usr/bin/cpp"
  187.  
  188. # C++ preprocessor custom debug flags (when enable_debug=yes)
  189. #
  190. #XPPFLAGS_DEBUG="-DDEV_MG_DEBUG_MODE"
  191.  
  192. # C++ preprocessor custom optimization flags (when enable_optim=yes)
  193. #
  194. #XPPFLAGS_OPTIM="-DDEV_DIAGO_DP"
  195.  
  196. # C++ preprocessor additional custom flags
  197. #
  198. #XPPFLAGS_EXTRA="-P"
  199.  
  200. # Forced C++ preprocessor flags
  201. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  202. #
  203. #XPPFLAGS="-P"
  204.  
  205. # ------------------------------ #
  206.  
  207. # C++ compiler
  208. #
  209. #CXX="g++"
  210.  
  211. # C++ compiler custom debug flags (when enable_debug=yes)
  212. #
  213. #CXXFLAGS_DEBUG="-g3"
  214.  
  215. # C++ compiler custom optimization flags (when enable_optim=yes)
  216. #
  217. #CXXFLAGS_OPTIM="-O5"
  218.  
  219. # C++ compiler additional custom flags
  220. #
  221. #CXXFLAGS_EXTRA="-O2"
  222.  
  223. # Forced C++ compiler flags
  224. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  225. #
  226. #CXXFLAGS="-O2"
  227.  
  228. # C++ linker custom debug flags (when enable_debug=yes)
  229. #
  230. #CXX_LDFLAGS_DEBUG="-Wl,-debug"
  231.  
  232. # C++ linker custom optimization flags (when enable_optim=yes)
  233. #
  234. #CXX_LDFLAGS_OPTIM="-Wl,-ipo"
  235.  
  236. # C++ linker additional custom flags
  237. #
  238. #CXX_LDFLAGS_EXTRA="-Bstatic"
  239.  
  240. # Forced C++ linker flags
  241. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  242. #
  243. #CXX_LDFLAGS="-Bstatic"
  244.  
  245. # C++ linker custom debug libraries (when enable_debug=yes)
  246. #
  247. #CXX_LIBS_DEBUG="-ldebug"
  248.  
  249. # C++ linker custom optimization libraries (when enable_optim=yes)
  250. #
  251. #CXX_LIBS_OPTIM="-lopt_funcs"
  252.  
  253. # C++ linker additional custom libraries
  254. #
  255. #CXX_LIBS_EXTRA="-lblitz"
  256.  
  257. # Forced C++ linker libraries
  258. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  259. #
  260. #CXX_LIBS="-lblitz"
  261.  
  262. # ---------------------------------------------------------------------------- #
  263. # Fortran support #
  264. # ---------------------------------------------------------------------------- #
  265.  
  266. # Fortran preprocessor (should not be set in most cases)
  267. #
  268. #FPP="/usr/local/bin/fpp"
  269.  
  270. # Fortran preprocessor custom debug flags (when enable_debug=yes)
  271. #
  272. #FPPFLAGS_DEBUG="-DDEV_MG_DEBUG_MODE"
  273.  
  274. # Fortran preprocessor custom optimization flags (when enable_optim=yes)
  275. #
  276. #FPPFLAGS_OPTIM="-DDEV_DIAGO_DP"
  277.  
  278. # Fortran preprocessor additional custom flags
  279. #
  280. #FPPFLAGS_EXTRA="-P"
  281.  
  282. # Forced Fortran preprocessor flags
  283. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  284. #
  285. #FPPFLAGS="-P"
  286.  
  287. # ------------------------------ #
  288.  
  289. # Fortran 77 compiler ( add for Windows / cygwin env )
  290. #
  291. #F77="gfortran"
  292.  
  293. # ------------------------------ #
  294.  
  295. # Fortran compiler
  296. #
  297. #FC="gfortran"
  298.  
  299. # Fortran compiler custom debug flags (when enable_debug=yes)
  300. #
  301. #FCFLAGS_DEBUG="-g3"
  302.  
  303. # Fortran compiler custom optimization flags (when enable_optim=yes)
  304. #
  305. #FCFLAGS_OPTIM="-O5"
  306.  
  307. # Fortran compiler additional custom flags
  308. #
  309. #FCFLAGS_EXTRA="-O2"
  310.  
  311. # Forced Fortran compiler flags
  312. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  313. #
  314. #FCFLAGS="-O2"
  315.  
  316. # Fortran linker custom debug flags (when enable_debug=yes)
  317. #
  318. #FC_LDFLAGS_DEBUG="-Wl,-debug"
  319.  
  320. # Fortran linker custom optimization flags (when enable_optim=yes)
  321. #
  322. #FC_LDFLAGS_OPTIM="-Wl,-ipo"
  323.  
  324. # Fortran linker custom flags
  325. #
  326. #FC_LDFLAGS_EXTRA="-Bstatic"
  327.  
  328. # Forced Fortran linker flags
  329. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  330. #
  331. #FC_LDFLAGS="-Bstatic"
  332.  
  333. # Fortran linker custom debug libraries (when enable_debug=yes)
  334. #
  335. #FC_LIBS_DEBUG="-ldebug"
  336.  
  337. # Fortran linker custom optimization libraries (when enable_optim=yes)
  338. #
  339. #FC_LIBS_OPTIM="-lopt_funcs"
  340.  
  341. # Fortran linker additional custom libraries
  342. #
  343. #FC_LIBS_EXTRA="-lsvml"
  344.  
  345. # Forced Fortran linker libraries
  346. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  347. #
  348. #FC_LIBS="-lsvml"
  349.  
  350. # ------------------------------ #
  351.  
  352. # Use C clock instead of Fortran clock for timings (default is no)
  353. #
  354. #enable_cclock="yes"
  355.  
  356. # Wrap Fortran compiler calls (default is auto-detected)
  357. # Combine this option with enable_debug="yes" to keep preprocessed source
  358. # files (they are removed by default, except if their build fails)
  359. #
  360. #enable_fc_wrapper="yes"
  361.  
  362. # Choose whether to read file lists from standard input or "ab.files"
  363. # (default is yes = standard input)
  364. #
  365. #enable_stdin="no"
  366.  
  367. # ---------------------------------------------------------------------------- #
  368. # Build customization #
  369. # ---------------------------------------------------------------------------- #
  370.  
  371. # Enable the build of macroave (default is yes)
  372. #
  373. #enable_macroave="no"
  374.  
  375. # Set per-directory Fortran optimizations (useful when a Fortran compiler
  376. # crashes during the build)
  377. #
  378. # Note: this option is not available through the command line
  379. #
  380. #fcflags_opt_95_drive="-O0"
  381.  
  382. # ---------------------------------------------------------------------------- #
  383. # Libraries and linking #
  384. # ---------------------------------------------------------------------------- #
  385.  
  386. # Set archiver name
  387. #
  388. #AR="xiar"
  389.  
  390. # Archiver custom debug flags (when enable_debug=yes)
  391. #
  392. #ARFLAGS_DEBUG=""
  393.  
  394. # Archiver custom optimization flags (when enable_optim=yes)
  395. #
  396. #ARFLAGS_OPTIM=""
  397.  
  398. # Archiver additional custom flags
  399. #
  400. #ARFLAGS_EXTRA="-X 64"
  401.  
  402. # Forced archiver flags
  403. # Note: will override build-system configuration - USE AT YOUR OWN RISKS!
  404. #
  405. #ARFLAGS="-X 32_64"
  406.  
  407. # Some def introduced for MINGW/WINDOW$
  408. # Set generator of index to archive
  409. #RANLIB="ranlib"
  410.  
  411. # Set generator of list symbols from object files
  412. #NM="nm"
  413.  
  414. # Set the linker
  415. #LD="ld"
  416.  
  417. # ---------------------------------------------------------------------------- #
  418. # Connectors #
  419. # ---------------------------------------------------------------------------- #
  420.  
  421. # WARNING: when setting the value of a connector flavor to "custom",
  422. # all associated CPP options are defined by the build system.
  423. # In particular, using --with-linalg-flavor="custom" will
  424. # systematically enable support for ScaLAPACK.
  425.  
  426. # Enable connectors (default is yes)
  427. #
  428. # When connectors are enabled, the build system of Abinit tries to link
  429. # prioritarily with external libraries. In some cases, when
  430. # unsuccessful, it can build an internal fallback instead (see the
  431. # "Fallbacks" section below).
  432. #
  433. # Enabling connectors is necessary for packaging and is recommended in
  434. # most other cases. Rely upon external optimized libraries is always smarter
  435. # than embedding their source code, as their performance and integration
  436. # within the local environment are usually significantly better.
  437. #
  438. # The connectors are associated to advanced detection mechanisms
  439. # implemented in the build system of Abinit. On many architectures, if
  440. # the corresponding libraries have been properly installed, specifying
  441. # a flavor will suffice to enable the related features.
  442. #
  443. #enable_connectors="no"
  444.  
  445. # ---------------------------------------------------------------------------- #
  446. # MPI connector #
  447. # ---------------------------------------------------------------------------- #
  448.  
  449. # Determine whether to build parallel code (default is unset)
  450. #
  451. # * enable_mpi=unset : let the configure script auto-detect MPI support
  452. # * enable_mpi=no : disable MPI support (bypassing autodetection)
  453. # * enable_mpi=yes : enable MPI support (bypassing autodetection)
  454. #
  455. # If left unset, the build system will take all appropriate decisions by
  456. # itself, and MPI will be enabled only if the build environment supports
  457. # it
  458. #
  459. enable_mpi="yes"
  460.  
  461. # Activate parallel I/O (default is no)
  462. #
  463. enable_mpi_io="yes"
  464.  
  465. # Activate MPI time tracing (default is no)
  466. # WARNING: this feature is still under development
  467. #
  468. #enable_mpi_trace="yes"
  469.  
  470. # Include flags for the MPI library (default is unset)
  471. #
  472. #with_mpi_incs="-I/opt/openmpi/include"
  473.  
  474. # Set MPI standard level (default is auto-detected)
  475. # Note: usually 1 for MPICH or LAM, 2 for OpenMPI
  476. #
  477. # Supported levels:
  478. #
  479. # * 1 : use 'mpif.h' header
  480. # * 2 : use mpi Fortran module
  481. #
  482. #with_mpi_level="2"
  483.  
  484. # Link flags for the MPI library (default is unset)
  485. #
  486. #with_mpi_libs="-L/opt/openmpi/lib -lmpi"
  487.  
  488. # Convenience option: try to set MPI parameters by looking into the
  489. # specified directory (default is unset)
  490. #
  491. # Note 1: the build system expects to find subdirectories named bin/, lib/,
  492. # include/ under the prefix
  493. #
  494. # Note 2: this option is mutually exclusive with the other with_mpi_*
  495. # options
  496. #
  497. with_mpi_prefix="/share/apps/openmpi/1.4.3-gcc-4.6.1"
  498.  
  499. # Set MPI runner for tests (default is unset)
  500. # Note: replaces the former with_mpi_runner option
  501. #
  502. #MPI_RUNNER="/opt/openmpi/bin/mpiexec"
  503.  
  504. # Set serial runner for tests (default is unset)
  505. # Note: this option has no effect yet
  506. #
  507. #SERIAL_RUNNER="/usr/local/bin/srun"
  508.  
  509. # ---------------------------------------------------------------------------- #
  510. # GPU connector #
  511. # ---------------------------------------------------------------------------- #
  512.  
  513. # Enable GPU library support (default is no)
  514. #
  515. # Requirement: go through README.GPU before doing anything
  516. #
  517. # Note: this is highly experimental - USE AT YOUR OWN RISKS!
  518. #
  519. #enable_gpu="yes"
  520.  
  521. # Flavor of the GPU library to use (default is cuda-single)
  522. #
  523. # Supported libraries:
  524. #
  525. # * cuda-single : Cuda with single-precision arithmetic
  526. # * cuda-double : Cuda with double-precision arithmetic
  527. # * none : not implemented (will replace enable_gpu)
  528. #
  529. #with_gpu_flavor="cuda-double"
  530.  
  531. # Include flags for the GPU library (default is unset)
  532. #
  533. #with_gpu_incs="-I/usr/local/include/gsl"
  534.  
  535. # Link flags for the GPU library (default is unset)
  536. #
  537. #with_gpu_libs="-L/usr/local/cuda/lib64 -lcublas -lcufft -lcudart"
  538.  
  539. # Convenience option: try to set GPU parameters by looking into the
  540. # specified directory (default is unset)
  541. #
  542. # Note 1: the build system expects to find subdirectories named bin/, lib/,
  543. # include/ under the prefix
  544. #
  545. # Note 2: this option is mutually exclusive with the other with_gpu_*
  546. # options
  547. #
  548. #with_gpu_prefix="/usr/local/cuda"
  549.  
  550. # ------------------------------ #
  551.  
  552. #
  553. # The following options are used to build GPU code
  554. #
  555.  
  556. # GPU C preprocessor flags (default is unset)
  557. #
  558. #with_gpu_cppflags=""
  559.  
  560. # GPU C compiler flags (default is unset)
  561. #
  562. #with_gpu_cflags=""
  563.  
  564. # GPU C linker flags (default is unset)
  565. #
  566. #with_gpu_ldflags=""
  567.  
  568. # ---------------------------------------------------------------------------- #
  569. # Timer library connector #
  570. # ---------------------------------------------------------------------------- #
  571.  
  572. # Flavor of the timer library to use (default is papi)
  573. #
  574. # Supported libraries:
  575. #
  576. # * abinit
  577. # * custom (bypass build-system checks)
  578. # * gptl (not implemented)
  579. # * none (disable timer support)
  580. # * papi
  581. #
  582. #with_timer_flavor="papi"
  583.  
  584. # Include flags for the timer library (default is unset)
  585. #
  586. #with_timer_incs="-I/share/apps/papi/4.1.4/include"
  587.  
  588. # Link flags for the timer library (default is unset)
  589. #
  590. #with_timer_libs="-L/share/apps/papi/4.1.4/lib -lpapi"
  591.  
  592. # ---------------------------------------------------------------------------- #
  593. # Transferable I/O (TRIO) connector #
  594. # ---------------------------------------------------------------------------- #
  595.  
  596. # Flavor of transferable I/O library to support (default is etsf+fox)
  597. #
  598. # By transferable I/O (TRIO), we mean that the files produced by Abinit
  599. # will be transferable seamlessly to other computers and codes
  600. #
  601. # Supported libraries:
  602. #
  603. # * etsf_io : ETSF_IO file format (implies netcdf)
  604. # * fox : XML I/O with Fortran
  605. # * netcdf : NetCDF file format
  606. # * none : disable TRIO support
  607. #
  608. # You may specify any combination, using '+' as a separator
  609. #
  610. with_trio_flavor="netcdf+fox"
  611.  
  612. # ------------------------------ #
  613.  
  614. # Include flags for the ETSF_IO library (default is unset)
  615. #
  616. #with_etsf_io_incs="-I/opt/etsf/include"
  617.  
  618. # Link flags for the ETSF_IO library (default is unset)
  619. #
  620. #with_etsf_io_libs="-L/opt/etsf/lib -letsf_io"
  621.  
  622. # ------------------------------ #
  623.  
  624. # Include flags for the FoX library (default is unset)
  625. #
  626. with_fox_incs="-I/share/apps/FoX/4.1.0-gcc-4.6.1/finclude"
  627.  
  628. # Link flags for the FoX library (default is unset)
  629. #
  630. with_fox_libs="-L/share/apps/FoX/4.1.0-gcc-4.6.1/lib -lFoX_wxml -lFoX_wcml -lFoX_wkml -lFoX_sax -lFoX_utils -lFoX_common -lFoX_fsys"
  631.  
  632. # ------------------------------ #
  633.  
  634. # Include flags for the NetCDF library (default is unset)
  635. #
  636. with_netcdf_incs="-I/share/apps/netcdf/4.1.1-gcc-4.6.1/include"
  637.  
  638. # Link flags for the NetCDF library (default is unset)
  639. #
  640. with_netcdf_libs="-L/share/apps/netcdf/4.1.1-gcc-4.6.1/lib -lnetcdf -L/share/apps/hdf5/1.8.5-gcc-4.6.1//lib -lhdf5_hl -lhdf5 -lz -lm"
  641.  
  642. # ---------------------------------------------------------------------------- #
  643. # FFT connector #
  644. # ---------------------------------------------------------------------------- #
  645.  
  646. # Flavor of FFT library to support (default is unset)
  647. #
  648. # Supported libraries:
  649. #
  650. # * asl
  651. # * custom (bypass build-system checks)
  652. # * fftw2
  653. # * fftw2-threads
  654. # * fftw3
  655. # * fftw3-mkl
  656. # * fftw3-threads
  657. # * none (disable external FFT support)
  658. # * sgimath
  659. #
  660. # Notes:
  661. #
  662. # * By default, Abinit will use the internal Goedecker FFT library
  663. # * This is highly experimental - USE AT YOUR OWN RISKS!
  664. #
  665. with_fft_flavor="fftw3"
  666.  
  667. # Include flags for the FFT library (default is unset)
  668. #
  669. with_fft_incs="-I/share/apps/fftw-3.2.2/include"
  670.  
  671. # Link flags for the FFT library (default is unset)
  672. #
  673. with_fft_libs="-L/share/apps/fftw-3.2.2/lib -lfftw3"
  674.  
  675. # ---------------------------------------------------------------------------- #
  676. # Linear algebra connector #
  677. # ---------------------------------------------------------------------------- #
  678.  
  679. # Flavor of linear algebra libraries to use (default is netlib)
  680. #
  681. # Supported libraries:
  682. #
  683. # * acml
  684. # * asl
  685. # * atlas
  686. # * custom (just check, do not try to detect)
  687. # * essl
  688. # * goto (using GotoBLAS and Netlib's LAPACK)
  689. # * mkl
  690. # * mlib
  691. # * netlib
  692. # * none (disable external linear algebra support)
  693. # * scalapack (enable ScaLAPACK support)
  694. # * sgimath
  695. # * sunperf
  696. #
  697. # You may combine "scalapack" with any other flavor, using '+' as a
  698. # separator
  699. #
  700. # Note: "tom" also works when the Fortran compiler provides a full
  701. # BLAS+LAPACK implementation internally (e.g. Lahey Fortran)
  702. #
  703. # Note: the include and link flags for ScaLAPACK have to be specified
  704. # with those of BLAS and LAPACK (see options below)
  705. #
  706. # Note: please consult the MKL link line advisor if you experience
  707. # problems with MKL, by going to
  708. # http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
  709. #
  710. with_linalg_flavor="custom"
  711.  
  712. # Include flags for the external linear algebra libraries
  713. #
  714. #with_linalg_incs="-I/share/apps/atlas/include/atlas"
  715.  
  716. # Link flags for the external linear algebra libraries (default is unset)
  717. #
  718. #with_linalg_libs="-L/share/apps/netlib/lib -lscalapack -L/share/apps/netlib -llapack -lblas -lblacs -lblacsC -lblacs -lblacsF77t"
  719. with_linalg_libs="-L/share/apps/netlib/lib -lscalapack -L/share/apps/netlib -llapack -lblas -L/share/apps/netlib/lib -lblacs -lblacsC -lblacs -lblacsF77"
  720.  
  721. # ---------------------------------------------------------------------------- #
  722. # Mathematical library connector #
  723. # ---------------------------------------------------------------------------- #
  724.  
  725. # Flavor of the math library to use (default is none)
  726. #
  727. # Supported libraries:
  728. #
  729. # * custom (bypass build-system checks)
  730. # * gsl
  731. # * mlib
  732. # * none (disable external math support)
  733. #
  734. with_math_flavor="gsl"
  735.  
  736. # Include flags for the math library (default is unset)
  737. #
  738. with_math_incs="-I/share/apps/gsl/1.15/include"
  739.  
  740. # Link flags for the math library (default is unset)
  741. #
  742. with_math_libs="-L/share/apps/gsl/1.15/lib -lgsl -lgslcblas -lm"
  743.  
  744. # ---------------------------------------------------------------------------- #
  745. # DFT library connector #
  746. # ---------------------------------------------------------------------------- #
  747.  
  748. # Flavor of the DFT library to use (default is atompaw+bigdft+libxc+wannier90)
  749. #
  750. # Supported libraries:
  751. #
  752. # * atompaw : PAW dataset generation
  753. # * bigdft : wavelets
  754. # * libxc : exchange-correlation functionals
  755. # * none : disable external DFT support
  756. # * wannier90 : Wannier functions
  757. #
  758. # You may specify any combination, using '+' as a separator
  759. #
  760. with_dft_flavor="bigdft+libxc+wannier90"
  761.  
  762. # ------------------------------ #
  763.  
  764. # Full path to the AtomPAW executables (default is unset)
  765. #
  766. #with_atompaw_bins="/usr/local/bin"
  767.  
  768. # Include flags for the AtomPAW library (default is unset)
  769. #
  770. #with_atompaw_incs="-I/usr/local/include/atompaw"
  771.  
  772. # Link flags for the AtomPAW library (default is unset)
  773. #
  774. #with_atompaw_libs="-L/usr/local/lib/atompaw -latompaw"
  775.  
  776. # ------------------------------ #
  777.  
  778. # Include flags for the BigDFT library (default is unset)
  779. #
  780. with_bigdft_incs="-I/share/apps/bigdft/1.2.0.4-gcc-4.6.1/include/gcc"
  781.  
  782. # Link flags for the BigDFT library (default is unset)
  783. #
  784. with_bigdft_libs="-L/share/apps/bigdft/1.2.0.4-gcc-4.6.1/lib -lbigdft -lpoissonsolver"
  785.  
  786. # ------------------------------ #
  787.  
  788. # Include flags for the Nanoquanta/LibXC library (default is unset)
  789. #
  790. with_libxc_incs="-I/share/apps/libxc/1.1.0-gcc-4.6.1/include"
  791.  
  792. # Link flags for the Nanoquanta/LibXC library (default is unset)
  793. #
  794. with_libxc_libs="-L/share/apps/libxc/1.1.0-gcc-4.6.1/lib -lxc"
  795.  
  796. # ------------------------------ #
  797.  
  798. # Full path to the Wannier90 executables (default is unset)
  799. #
  800. with_wannier90_bins="/share/apps/wannier90/1.2-gcc-4.6.1"
  801.  
  802. # Include flags for the Wannier90 library (default is unset)
  803. #
  804. #with_wannier90_incs="-I/usr/local/include/wannier90"
  805.  
  806. # Link flags for the Wannier90 library (default is unset)
  807. #
  808. with_wannier90_libs="-L/share/apps/wannier90/1.2-gcc-4.6.1 -lwannier90"
  809.  
  810. # ---------------------------------------------------------------------------- #
  811. # Fallbacks #
  812. # ---------------------------------------------------------------------------- #
  813.  
  814. #
  815. # Fallbacks are external packages built within Abinit, in order to
  816. # facilitate the development and testing of advanced features. They
  817. # should in principle not be used in production, but replaced by the
  818. # corresponding connector instead (see above sections).
  819. #
  820. # IMPORTANT NOTE: the source tarballs of fallbacks are downloaded from
  821. # internet into ~/.abinit/tarballs
  822. #
  823.  
  824. # Enable fallbacks (default is yes)
  825. #
  826. # Note: if you disable fallbacks, failing connectors will cause
  827. # configure to abort.
  828. #
  829. #enable_fallbacks="no"
  830.  
  831. # Set local repository where to look for fallbacks tarballs (default is
  832. # ~/.abinit/tarballs)
  833. #
  834. #with_fallbacks_tardir="/opt/etsf/abinit-fallbacks/tarballs"
  835.  
  836. # ---------------------------------------------------------------------------- #
  837. # Developer options #
  838. # ---------------------------------------------------------------------------- #
  839.  
  840. # Note: all the following options are disabled by default
  841. # (i.e. they have the complementary values to those displayed)
  842.  
  843. # Enable bindings (caliste)
  844. #
  845. #enable_bindings="yes"
  846.  
  847. # Enable BSE unpacking (gmatteo)
  848. #
  849. #enable_bse_unpacked="yes"
  850.  
  851. # Enable CLib (gmatteo)
  852. #
  853. #enable_clib="yes"
  854.  
  855. # Enable exports (pouillon)
  856. #
  857. #enable_exports="yes"
  858.  
  859. # Enable GW calculations with cut-offs (gmatteo)
  860. #
  861. #enable_gw_cutoff="yes"
  862.  
  863. # Enable double precision for GW calculations (gmatteo)
  864. #
  865. #enable_gw_dpc="yes"
  866.  
  867. # Enable optimal GW calculations (gmatteo)
  868. #
  869. #enable_gw_optimal="yes"
  870.  
  871. # Enable wrapper for GW calculations (gmatteo)
  872. #
  873. #enable_gw_wrapper="yes"
  874.  
  875. # Enable Symmetric Multi-Processing (gmatteo)
  876. #
  877. # Note: this currently only activates OpenMP
  878. #
  879. #enable_smp="yes"
  880.  
  881. # Enable vdW-DF functionals (pouillon)
  882. # WARNING: THIS DOES NOT WORK - DO NOT PUBLISH ANY "RESULT" OUT OF IT!
  883. #
  884. #enable_vdwxc="yes"
  885.  
  886. # Enable ZDOTC and ZDOTU bugfix (gmatteo)
  887. #
  888. #enable_zdot_bugfix="yes"
  889.  
  890. # ---------------------------------------------------------------------------- #
  891. # Maintainer options #
  892. # ---------------------------------------------------------------------------- #
  893.  
  894. # Run test suite on 4 processors (default is no)
  895. #
  896. #enable_fast_check="yes"
  897.  
  898. # Activate maintainer checks (default is no)
  899. #
  900. #enable_maintainer_checks="yes"
  901.  
  902. # Enable the reduction of 'make check' for packages (default is no)
  903. #
  904. #enable_pkg_check="yes"
  905.  
  906. # Activate test timeout support (default is no)
  907. #
  908. #enable_test_timeout="yes"
  909.  
  910. # Set timeout for automatic tests (default is 900)
  911. #
  912. # Note: this option requires test timeout to be activated
  913. #
  914. #with_test_timeout="1200"
  915.  
  916. # Fortran compiler vendor to be used by the build system (default is unset)
  917. #
  918. # Note: do not use if you don't know what it is about
  919. #
  920. #with_fc_vendor="dummy"
  921.  
  922. # Fortran compiler version to be used by the build system (default is unset)
  923. #
  924. # Note: do not use if you don't know what it is about
  925. #
  926. #with_fc_version="0.0"
  927.  
  928. # ---------------------------------------------------------------------------- #
  929. # Documentation options #
  930. # ---------------------------------------------------------------------------- #
  931.  
  932. # Markdown flags
  933. #
  934. #MDFLAGS=""
  935.  
  936. # LaTeX flags
  937. #
  938. #LTXFLAGS=""
  939.  
  940. # DviPDF flags
  941. #
  942. #PDFFLAGS=""
  943.  
  944. # ---------------------------------------------------------------------------- #
  945. # Advanced GPU options (experts only) #
  946. # ---------------------------------------------------------------------------- #
  947.  
  948. # DO NOT EDIT THIS SECTION UNLESS YOU *TRULY* KNOW WHAT YOU ARE DOING!
  949. # In any case, the outcome of setting the following options is highly
  950. # impredictible
  951.  
  952. # nVidia C compiler (should not be set)
  953. #
  954. #NVCC="/usr/local/cuda/bin/nvcc"
  955.  
  956. # Forced nVidia C compiler preprocessing flags (should not be set)
  957. #
  958. #NVCC_CPPFLAGS="-DHAVE_CUDA_SDK"
  959.  
  960. # Forced nVidia C compiler flags (should not be set)
  961. #
  962. #NVCC_CFLAGS=""
  963.  
  964. # Forced nVidia linker flags (should not be set)
  965. #
  966. #NVCC_LDFLAGS=""
  967.  
  968. # Forced nVidia linker libraries (should not be set)
  969. #
  970. #NVCC_LIBS=""
  971.  
  972. ########################################################################
  973.  
  974. # ---------------------------------------------------------------------------- #
  975. # Abinit GUI #
  976. # ---------------------------------------------------------------------------- #
  977.  
  978. # Allow the build of Java sources (default is yes)
  979. #
  980. # Note: set it to 'no' if you experience problems at build time
  981. #
  982. #enable_gui_build="no"
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