Problems with QMCpack installation

Manuel García

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Feb 28, 2022, 4:11:52 PM2/28/22

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Hello!

I have been trying to install QMCpack for a while but I am finding some problems and I was wondering if anyone here could help me.

I have OS X and I tried to follow all the instructions in the webpage. First I tried it with Homebrew but it didn't even computed the cmake command. Then I tried it with Macports. I had to change 'sudo port install openmpi-devel-gcc10' for 'openmpi-gcc10' since the previous one is obsolete. Cmake command worked (with lots of missing tests though) but when I do 'make -j 1 VERBOSE=1', I find the following error:

[ 1%] Building CXX object src/io/hdf/CMakeFiles/qmcio_hdf.dir/hdf_archive.cpp.o

/Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.cpp: In member function 'bool qmcplusplus::hdf_archive::is_group(const string&)':
/Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.cpp:171:44: error: cannot convert 'H5O_info1_t*' to 'H5O_info2_t*'
171 | H5Oget_info_by_name3(p, aname.c_str(), &oinfo, H5O_INFO_BASIC, H5P_DEFAULT);
| ^~~~~~
| |
| H5O_info1_t*
In file included from /opt/local/include/H5Apublic.h:22,
from /opt/local/include/hdf5.h:23,
from /Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_datatype.h:18,
from /Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.h:18,
from /Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.cpp:14:
/opt/local/include/H5Opublic.h:557:81: note: initializing argument 3 of 'herr_t H5Oget_info_by_name3(hid_t, const char*, H5O_info2_t*, unsigned int, hid_t)'
557 | H5_DLL herr_t H5Oget_info_by_name3(hid_t loc_id, const char *name, H5O_info2_t *oinfo, unsigned fields,
| ~~~~~~~~~~~~~^~~~~
/Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.cpp: In member function 'hid_t qmcplusplus::hdf_archive::push(const string&, bool)':
/Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.cpp:198:44: error: cannot convert 'H5O_info1_t*' to 'H5O_info2_t*'
198 | H5Oget_info_by_name3(p, gname.c_str(), &oinfo, H5O_INFO_BASIC, H5P_DEFAULT);
| ^~~~~~
| |
| H5O_info1_t*
In file included from /opt/local/include/H5Apublic.h:22,
from /opt/local/include/hdf5.h:23,
from /Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_datatype.h:18,
from /Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.h:18,
from /Users/myuser/Desktop/Projects/QMC/code/qmcpack-3.13.0/src/io/hdf/hdf_archive.cpp:14:
/opt/local/include/H5Opublic.h:557:81: note: initializing argument 3 of 'herr_t H5Oget_info_by_name3(hid_t, const char*, H5O_info2_t*, unsigned int, hid_t)'
557 | H5_DLL herr_t H5Oget_info_by_name3(hid_t loc_id, const char *name, H5O_info2_t *oinfo, unsigned fields,
| ~~~~~~~~~~~~~^~~~~
make[2]: *** [src/io/hdf/CMakeFiles/qmcio_hdf.dir/hdf_archive.cpp.o] Error 1
make[1]: *** [src/io/hdf/CMakeFiles/qmcio_hdf.dir/all] Error 2
make: *** [all] Error 2

I thought it was hdf5 the problematic package so I tried specifying the path with no better results. I have tried everything but I can't finish installing QMCpack.

Any idea on what could be the problem?

PS: I tried it with gcc10 and also with gcc11 just in case but none works.

Thanks in advance,

Manuel

Paul R. C. Kent

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Feb 28, 2022, 4:50:24 PM2/28/22

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Thanks for trying! It looks like the macports instructions need updating. QMCPACK is tested nightly to work with the HDF 1.12.1 that macports has, so something is out of sync. I am investigating now.

In the interim, if you just wish to try out QMCPACK please use the virtual machines made for our recent workshop https://github.com/QMCPACK/qmc_workshop_2021/tree/master/workshop_image

Paul R. C. Kent

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Feb 28, 2022, 9:37:54 PM2/28/22

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Manuel -

This turned out to be a small bug in our HDF5 usage that somehow had not shown up before, an incomplete update to new HDF5 APIs. If you use the develop version ( git clone https://github.com/QMCPACK/qmcpack.git or simply pull on develop if you are using git already) you will get the fix. A v3.13.1 is possible if you need the tar file. We have also updated the macports instructions to refer to the current versions https://qmcpack.readthedocs.io/en/develop/installation.html#installing-on-mac-os-x-using-macports . Hopefully you can build now.

-- Paul

Manuel García

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Mar 1, 2022, 4:15:45 AM3/1/22

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Thank you so much, now everything seems to build smoothly!

I am looking forward to use the package!

Manuel

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