Open AlanSong641 opened 2 months ago
something is up with ASE_ORCA potential? and where do I choose which potential we need to compile since we are not using makefile anymore.
@AlanSong641 could provide the commit? main
shouldn't be trying to use the xtb
and stuff (it is false on main), the meson_options.txt
file can be used or by the command line:
# if you don't want to remove the directory / else run with setup
meson configure b2dir -Dwith_xtb=False
meson compile -C b2dir
Also there were a couple of other fixes / better build defaults which landed this evening :)
alright, updated the newest master branch. here is a new dependency error which require Catch2, I assume that this will cmake for me automatically, but it failed somehow.
The Meson build system
Version: 1.4.1
Source dir: /Users/alan/Github/EONgit-main/client
Build dir: /Users/alan/Github/EONgit-main/client/bbdir
Build type: native build
Project name: eonclient
Project version: 0.1
C++ compiler for the host machine: arm64-apple-darwin20.0.0-clang++ (clang 16.0.6 "clang version 16.0.6")
C++ linker for the host machine: arm64-apple-darwin20.0.0-clang++ ld64 711
Host machine cpu family: aarch64
Host machine cpu: aarch64
C compiler for the host machine: arm64-apple-darwin20.0.0-clang (clang 16.0.6 "clang version 16.0.6")
C linker for the host machine: arm64-apple-darwin20.0.0-clang ld64 711
Library m found: YES
Run-time dependency threads found: YES
Found CMake: /Users/alan/micromamba/envs/eongit/bin/cmake (3.29.6)
Run-time dependency eigen3 (modules: Eigen3::Eigen) found: YES 3.4.0
Found pkg-config: YES (/Users/alan/micromamba/envs/eongit/bin/pkg-config) 0.29.2
Run-time dependency fmt found: YES 9.1.0
Run-time dependency spdlog found: YES 1.12.0
Fortran compiler for the host machine: /Users/alan/micromamba/envs/eongit/bin/arm64-apple-darwin20.0.0-gfortran (gcc 12.3.0 "GNU Fortran (GCC) 12.3.0")
Fortran linker for the host machine: /Users/alan/micromamba/envs/eongit/bin/arm64-apple-darwin20.0.0-gfortran ld64 711
Run-time dependency catch2 found: NO (tried cmake)
meson.build:354:17: ERROR: Dependency "Catch2" not found, tried cmake
Ah, so Catch2
is now part of the environment.yml
but it wouldn't have been installed unless the environment is re-created, locally micromamba install catch2
will work
okay now we close to success, maybe need to modify few more libs to compatible with arm64
[134/144] Compiling C++ object eonclient.p/ClientEON.cpp.o
FAILED: eonclient.p/ClientEON.cpp.o
arm64-apple-darwin20.0.0-clang++ -Ieonclient.p -I. -I.. -I../thirdparty -I/Users/alan/micromamba/envs/eongit/include/eigen3 -I/Users/alan/micromamba/envs/eongit/include -fdiagnostics-color=always -D_LIBCPP_ENABLE_ASSERTIONS=1 -Wall -Winvalid-pch -Wextra -std=c++17 -O0 -g -faligned-allocation -ftree-vectorize -fPIC -fstack-protector-strong -O2 -pipe -stdlib=libc++ -fvisibility-inlines-hidden -fmessage-length=0 -isystem /Users/alan/micromamba/envs/eongit/include -D_FORTIFY_SOURCE=2 -isystem /Users/alan/micromamba/envs/eongit/include -DSPDLOG_SHARED_LIB -DSPDLOG_COMPILED_LIB -Wno-unused-result -g3 -O0 -Wunused-but-set-parameter -DOSX=TRUE -DSPDLOG_FMT_EXTERNAL -DCUH2_POT -DWITH_FORTRAN -MD -MQ eonclient.p/ClientEON.cpp.o -MF eonclient.p/ClientEON.cpp.o.d -o eonclient.p/ClientEON.cpp.o -c ../ClientEON.cpp
In file included from ../ClientEON.cpp:40:
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/xmmintrin.h:14:2: error: "This header is only meant to be used on x86 and x64 architecture"
#error "This header is only meant to be used on x86 and x64 architecture"
^
In file included from ../ClientEON.cpp:40:
In file included from /Users/alan/micromamba/envs/eongit/lib/clang/16/include/xmmintrin.h:17:
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:14:2: error: "This header is only meant to be used on x86 and x64 architecture"
#error "This header is only meant to be used on x86 and x64 architecture"
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:37:5: error: use of undeclared identifier '__builtin_ia32_emms'; did you mean '__builtin_isless'?
__builtin_ia32_emms();
^
/Users/alan/micromamba/envs/eongit/bin/../include/c++/v1/math.h:507:10: note: '__builtin_isless' declared here
return __builtin_isless((type)__x, (type)__y);
^
In file included from ../ClientEON.cpp:40:
In file included from /Users/alan/micromamba/envs/eongit/lib/clang/16/include/xmmintrin.h:17:
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:37:25: error: too few arguments to function call, expected 2, have 0
__builtin_ia32_emms();
~~~~~~~~~~~~~~~~~~~~^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:54:19: error: use of undeclared identifier '__builtin_ia32_vec_init_v2si'
return (__m64)__builtin_ia32_vec_init_v2si(__i, 0);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:71:12: error: use of undeclared identifier '__builtin_ia32_vec_ext_v2si'
return __builtin_ia32_vec_ext_v2si((__v2si)__m, 0);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:133:19: error: use of undeclared identifier '__builtin_ia32_packsswb'
return (__m64)__builtin_ia32_packsswb((__v4hi)__m1, (__v4hi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:163:19: error: use of undeclared identifier '__builtin_ia32_packssdw'
return (__m64)__builtin_ia32_packssdw((__v2si)__m1, (__v2si)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:193:19: error: use of undeclared identifier '__builtin_ia32_packuswb'
return (__m64)__builtin_ia32_packuswb((__v4hi)__m1, (__v4hi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:220:19: error: use of undeclared identifier '__builtin_ia32_punpckhbw'
return (__m64)__builtin_ia32_punpckhbw((__v8qi)__m1, (__v8qi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:243:19: error: use of undeclared identifier '__builtin_ia32_punpckhwd'
return (__m64)__builtin_ia32_punpckhwd((__v4hi)__m1, (__v4hi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:264:19: error: use of undeclared identifier '__builtin_ia32_punpckhdq'
return (__m64)__builtin_ia32_punpckhdq((__v2si)__m1, (__v2si)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:291:19: error: use of undeclared identifier '__builtin_ia32_punpcklbw'
return (__m64)__builtin_ia32_punpcklbw((__v8qi)__m1, (__v8qi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:314:19: error: use of undeclared identifier '__builtin_ia32_punpcklwd'
return (__m64)__builtin_ia32_punpcklwd((__v4hi)__m1, (__v4hi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:335:19: error: use of undeclared identifier '__builtin_ia32_punpckldq'
return (__m64)__builtin_ia32_punpckldq((__v2si)__m1, (__v2si)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:356:19: error: use of undeclared identifier '__builtin_ia32_paddb'; did you mean '__builtin_arm_addg'?
return (__m64)__builtin_ia32_paddb((__v8qi)__m1, (__v8qi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:356:19: note: '__builtin_arm_addg' declared here
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:356:19: error: first argument of MTE builtin function must be a pointer ('__v8qi' (vector of 8 'char' values) invalid)
return (__m64)__builtin_ia32_paddb((__v8qi)__m1, (__v8qi)__m2);
^ ~~~~~~~~~~~~
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:377:19: error: use of undeclared identifier '__builtin_ia32_paddw'; did you mean '__builtin_arm_addg'?
return (__m64)__builtin_ia32_paddw((__v4hi)__m1, (__v4hi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:356:19: note: '__builtin_arm_addg' declared here
return (__m64)__builtin_ia32_paddb((__v8qi)__m1, (__v8qi)__m2);
^
/Users/alan/micromamba/envs/eongit/lib/clang/16/include/mmintrin.h:377:19: error: first argument of MTE builtin function must be a pointer ('__v4hi' (vector of 4 'short' values) invalid)
return (__m64)__builtin_ia32_paddw((__v4hi)__m1, (__v4hi)__m2);
^ ~~~~~~~~~~~~
fatal error: too many errors emitted, stopping now [-ferror-limit=]
20 errors generated.
[139/144] Compiling C++ object eonclient.p/CommandLine.cpp.o
ninja: build stopped: subcommand failed.
Could not rebuild /Users/alan/Github/EONgit-main/client/bbdir
Yeah we're almost there, it seems there is an old ifdef
for OSX which isn't valid for aarm64, I'll update ASAP
thanks for the update, pulled the new main branch and overwrited the micromamba environment. unfortunately now we have new error:
[140/156] Compiling C++ object eonclient.p/ClientEON.cpp.o
FAILED: eonclient.p/ClientEON.cpp.o
arm64-apple-darwin20.0.0-clang++ -Ieonclient.p -I. -I.. -I../thirdparty -I/Users/alan/micromamba/envs/eongit/include/eigen3 -I/Users/alan/micromamba/envs/eongit/include -fdiagnostics-color=always -D_LIBCPP_ENABLE_ASSERTIONS=1 -std=c++17 -O0 -g -faligned-allocation -ftree-vectorize -fPIC -fstack-protector-strong -O2 -pipe -stdlib=libc++ -fvisibility-inlines-hidden -fmessage-length=0 -isystem /Users/alan/micromamba/envs/eongit/include -D_FORTIFY_SOURCE=2 -isystem /Users/alan/micromamba/envs/eongit/include -DSPDLOG_SHARED_LIB -DSPDLOG_COMPILED_LIB -Wno-class-memaccess -Wno-unused-function -Wno-reorder -Wno-sign-compare -Wno-unused-but-set-parameter -Wno-unused-but-set-variable -Wno-unused-parameter -Wno-unused-result -Wno-unused-variable -g3 -O0 -DEON_CHECKS=TRUE -DOSX=TRUE -DSPDLOG_FMT_EXTERNAL -DCUH2_POT -DWITH_FORTRAN -MD -MQ eonclient.p/ClientEON.cpp.o -MF eonclient.p/ClientEON.cpp.o.d -o eonclient.p/ClientEON.cpp.o -c ../ClientEON.cpp
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
../ClientEON.cpp:50:26: error: use of undeclared identifier 'OS_INFO'
spdlog::info("OS: {}", OS_INFO);
^
../ClientEON.cpp:51:28: error: use of undeclared identifier 'ARCH'
spdlog::info("Arch: {}", ARCH);
^
../ClientEON.cpp:410:26: error: variable has incomplete type 'struct task_basic_info'
struct task_basic_info t_info;
^
../ClientEON.cpp:410:10: note: forward declaration of 'task_basic_info'
struct task_basic_info t_info;
^
../ClientEON.cpp:411:3: error: unknown type name 'mach_msg_type_number_t'
mach_msg_type_number_t t_info_count = TASK_BASIC_INFO_COUNT;
^
../ClientEON.cpp:411:41: error: use of undeclared identifier 'TASK_BASIC_INFO_COUNT'
mach_msg_type_number_t t_info_count = TASK_BASIC_INFO_COUNT;
^
../ClientEON.cpp:413:7: error: use of undeclared identifier 'KERN_SUCCESS'
if (KERN_SUCCESS != task_info(mach_task_self(), TASK_BASIC_INFO,
^
../ClientEON.cpp:413:33: error: use of undeclared identifier 'mach_task_self'
if (KERN_SUCCESS != task_info(mach_task_self(), TASK_BASIC_INFO,
^
../ClientEON.cpp:414:34: error: use of undeclared identifier 'task_info_t'
(task_info_t)&t_info, &t_info_count)) {
^
../ClientEON.cpp:413:51: error: use of undeclared identifier 'TASK_BASIC_INFO'
if (KERN_SUCCESS != task_info(mach_task_self(), TASK_BASIC_INFO,
^
1 warning and 9 errors generated.
[141/156] Compiling C++ object test_matter.p/gtests_MatterTest.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[142/156] Compiling C++ object approve_params.p/gtests_ApproveParams.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[143/156] Compiling C++ object test_pot.p/gtests_PotTest.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[144/156] Compiling C++ object eonclient.p/CommandLine.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[145/156] Compiling C++ object libTestMain.dylib.p/gtests_TestMain.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[146/156] Compiling C++ object libTestMain.dylib.p/thirdparty_catch2_catch_amalgamated.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[147/156] Compiling C++ object test_matter.p/thirdparty_catch2_catch_amalgamated.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[148/156] Compiling C++ object test_pot.p/thirdparty_catch2_catch_amalgamated.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
[149/156] Compiling C++ object approve_params.p/thirdparty_catch2_catch_amalgamated.cpp.o
warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option]
1 warning generated.
ninja: build stopped: subcommand failed.
Could not rebuild /Users/alan/Github/EONgit/client/bbdir
Ah my bad, this was due to a missing file I pushed a while ago, can you check with this commit? git checkout 75506b78
Also a good idea to wipe the build directory (it will then re-create version.h with the right details) --- Rohit
On 6/21/24 4:30 AM, Alan @.***> wrote:
thanks for the update, pulled the new main branch and overwrited the micromamba environment. unfortunately now we have new error:
|[140/156] Compiling C++ object eonclient.p/ClientEON.cpp.o FAILED: eonclient.p/ClientEON.cpp.o arm64-apple-darwin20.0.0-clang++ -Ieonclient.p -I. -I.. -I../thirdparty -I/Users/alan/micromamba/envs/eongit/include/eigen3 -I/Users/alan/micromamba/envs/eongit/include -fdiagnostics-color=always -D_LIBCPP_ENABLE_ASSERTIONS=1 -std=c++17 -O0 -g -faligned-allocation -ftree-vectorize -fPIC -fstack-protector-strong -O2 -pipe -stdlib=libc++ -fvisibility-inlines-hidden -fmessage-length=0 -isystem /Users/alan/micromamba/envs/eongit/include -D_FORTIFY_SOURCE=2 -isystem /Users/alan/micromamba/envs/eongit/include -DSPDLOG_SHARED_LIB -DSPDLOG_COMPILED_LIB -Wno-class-memaccess -Wno-unused-function -Wno-reorder -Wno-sign-compare -Wno-unused-but-set-parameter -Wno-unused-but-set-variable -Wno-unused-parameter -Wno-unused-result -Wno-unused-variable -g3 -O0 -DEON_CHECKS=TRUE -DOSX=TRUE -DSPDLOG_FMT_EXTERNAL -DCUH2_POT -DWITH_FORTRAN -MD -MQ eonclient.p/ClientEON.cpp.o -MF eonclient.p/ClientEON.cpp.o.d -o eonclient.p/ClientEON.cpp.o -c ../ClientEON.cpp warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] ../ClientEON.cpp:50:26: error: use of undeclared identifier 'OS_INFO' spdlog::info("OS: {}", OS_INFO); ^ ../ClientEON.cpp:51:28: error: use of undeclared identifier 'ARCH' spdlog::info("Arch: {}", ARCH); ^ ../ClientEON.cpp:410:26: error: variable has incomplete type 'struct task_basic_info' struct task_basic_info t_info; ^ ../ClientEON.cpp:410:10: note: forward declaration of 'task_basic_info' struct task_basic_info t_info; ^ ../ClientEON.cpp:411:3: error: unknown type name 'mach_msg_type_number_t' mach_msg_type_number_t t_info_count = TASK_BASIC_INFO_COUNT; ^ ../ClientEON.cpp:411:41: error: use of undeclared identifier 'TASK_BASIC_INFO_COUNT' mach_msg_type_number_t t_info_count = TASK_BASIC_INFO_COUNT; ^ ../ClientEON.cpp:413:7: error: use of undeclared identifier 'KERN_SUCCESS' if (KERN_SUCCESS != task_info(mach_task_self(), TASK_BASIC_INFO, ^ ../ClientEON.cpp:413:33: error: use of undeclared identifier 'mach_task_self' if (KERN_SUCCESS != task_info(mach_task_self(), TASK_BASIC_INFO, ^ ../ClientEON.cpp:414:34: error: use of undeclared identifier 'task_info_t' (task_info_t)&t_info, &t_info_count)) { ^ ../ClientEON.cpp:413:51: error: use of undeclared identifier 'TASK_BASIC_INFO' if (KERN_SUCCESS != task_info(mach_task_self(), TASK_BASIC_INFO, ^ 1 warning and 9 errors generated. [141/156] Compiling C++ object test_matter.p/gtests_MatterTest.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [142/156] Compiling C++ object approve_params.p/gtests_ApproveParams.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [143/156] Compiling C++ object test_pot.p/gtests_PotTest.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [144/156] Compiling C++ object eonclient.p/CommandLine.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [145/156] Compiling C++ object libTestMain.dylib.p/gtests_TestMain.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [146/156] Compiling C++ object libTestMain.dylib.p/thirdparty_catch2_catch_amalgamated.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [147/156] Compiling C++ object test_matter.p/thirdparty_catch2_catch_amalgamated.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [148/156] Compiling C++ object test_pot.p/thirdparty_catch2_catch_amalgamated.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. [149/156] Compiling C++ object approve_params.p/thirdparty_catch2_catch_amalgamated.cpp.o warning: unknown warning option '-Wno-class-memaccess'; did you mean '-Wno-class-varargs'? [-Wunknown-warning-option] 1 warning generated. ninja: build stopped: subcommand failed. Could not rebuild /Users/alan/Github/EONgit/client/bbdir |
— Reply to this email directly, view it on GitHub https://github.com/TheochemUI/EONgit/issues/111#issuecomment-2181979126, or unsubscribe https://github.com/notifications/unsubscribe-auth/ABBCUT6ZQBEOJ4IZTXGGKRTZIOT55AVCNFSM6AAAAABJSNYQ6GVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCOBRHE3TSMJSGY. You are receiving this because you commented.Message ID: @.***>
hmmmm tried checkout to that branch and get the same error:(
Ah, we can debug it live when we meet, but if it is causing trouble they're only logging statements, could ifdef
them out for now on __arm__
The issue is that OS and friends are not being set in the version.h
file on M1 arch.. so
configure_file(
input: 'version.h.in',
output: 'version.h',
configuration: {
'VERSION': version,
'BUILD_DATE': build_date,
'OS_INFO': host_system,
'ARCH': architecture,
}
)
Where the last 2 are supposed to be set from meson
and ... aren't
So the problem is "fixed" via ifdef
skips, but really meson
should do a better job, so I'll keep this open for a bit.
so I am trying to install eongit master branch in Mac with m1 chip.
environment is the same by typing
micromamba create -f environment.yml
and activate it.then installation syntax is like
meson setup bbdir --prefix=$CONDA_PREFIX
, the screen of this command is shown as below: