chrisjsewell
commented
3 years ago See https://github.com/marvel-nccr/ansible-role-conda-codes/pull/1; currently some issues to address on how to activate the Conda environments programmatically
Open ltalirz opened 3 years ago
chrisjsewell
commented
3 years ago See https://github.com/marvel-nccr/ansible-role-conda-codes/pull/1; currently some issues to address on how to activate the Conda environments programmatically
chrisjsewell
commented
3 years ago For reference these are the longest running tasks in the current (v16.04.21a) vagrant build
===============================================================================
marvel-nccr.fleur : Make fleur executables ---------------------------- 940.93s
marvel-nccr.bigdft : Compile bigdft executables ----------------------- 688.38s
marvel-nccr.abinit : Make abinit executable (2 cpu) ------------------- 593.30s
marvel-nccr.quantum_espresso : Make QE executables -------------------- 417.96s
marvel-nccr.ubuntu_desktop : Install ubuntu-desktop (apt) ------------- 328.28s
marvel-nccr.wannier90 : run Wannier90 default tests ------------------- 302.49s
marvel-nccr.yambo : Make Yambo executables ---------------------------- 284.07s
marvel-nccr.abinit : run the tests (2 cpu) ---------------------------- 240.11s
marvel-nccr.libxc : Compile libxc executable (2 cpu) ------------------ 231.29s
marvel-nccr.slurm : Install apt packages ------------------------------ 162.15s
marvel-nccr.aiida : Install aiida-core + plugins into venv ------------ 134.32s
marvel-nccr.bigdft : run test suite ----------------------------------- 121.06s
marvel-nccr.aiidalab : Pre-build Jupyter Lab Assets ------------------- 110.62s
marvel-nccr.aiidalab : install server-side (aiida) dependencies -------- 89.75s
marvel-nccr.simulationbase : Install plotting tools, etc. -------------- 77.49s
marvel-nccr.libxc : Run make check for libxc --------------------------- 76.02s
marvel-nccr.siesta : Run siesta tests (type=completed) ----------------- 71.87s
marvel-nccr.siesta : Compile "tbtrans" --------------------------------- 68.15s
marvel-nccr.siesta : Make siesta executable ---------------------------- 66.33s
marvel-nccr.abinit : try main source url ------------------------------- 50.86sI guess another thing to bare in mind is "access" to the executables for users.
Currently, users can simply run e.g. mpirun pw.x, whereas now you would first need to activate the environment.
The easy "fix" is to just ensure it is documented properly. But perhaps certain users still might not like this
ltalirz
commented
3 years ago I guess another thing to bare in mind is "access" to the executables for users. Currently, users can simply run e.g. mpirun pw.x, whereas now you would first need to activate the environment. The easy "fix" is to just ensure it is documented properly. But perhaps certain users still might not like this
I agree this is an important point.
Since the activation of the environment is not necessary for the executables, we could play around with symlinks etc.
In the long term, ideally we should aim for maximum compatibility in the conda packages as well - I guess at some point there will always be packages that need their own environment, but there is a significant benefit in being able to install different simulation codes into the same environment (also just to simplify user workflows outside AiiDA etc.)
chrisjsewell
commented
3 years ago Since the activation of the environment is not necessary for the executables, we could play around with symlinks
Do the executables need to use the mpirun executable from their own environment though?
ltalirz
commented
3 years ago Do the executables need to use the mpirun executable from their own environment though?
you're right... I hadn't thought of this (for different mpi libraries this is a problem).
ltalirz
commented
3 years ago by the way, how did this use to work? i.e. if abinit was using mpich also in the QM, how did we distinguish the mpi executables?
chrisjsewell
commented
3 years ago In the long term, ideally we should aim for maximum compatibility in the conda packages as well - I guess at some point there will always be packages that need their own environment
I agree it would be great to minimise the need for installing different versions of each package, but practically it will be difficult to keep all these conda recipes in sync
chrisjsewell
commented
3 years ago i.e. if abinit was using mpich also in the QM
It doesn't, everything is compiled against the same openmpi (from apt)
ltalirz
commented
3 years ago It doesn't, everything is compiled against the same openmpi (from apt)
Great, so we should just be able to copy this recipe in the conda package - I remember that jan tried but failed to compile with openmpi and that's why he used mpich
chrisjsewell
commented
3 years ago Well abinit does not work quite correctly at present, that's the problem. See https://github.com/marvel-nccr/ansible-role-abinit/issues/14
ltalirz
commented
3 years ago Just to keep track, I've started looking into adding recipes for fleur, yambo and nwchem
https://github.com/conda-forge/staged-recipes/pull/14725 https://github.com/conda-forge/staged-recipes/pull/14726 https://github.com/conda-forge/staged-recipes/pull/14727
I'm not doing bigdft at the moment since it bundles a couple of different codes with different licenses; we can leave that to last
chrisjsewell
commented
2 years ago Update:
Currently, running inside the continuumio/miniconda3:latest Docker image, this works:
(base) root@609221ede2b7:/# conda create -c conda-forge -n qmobile qe=7 cp2k=9 fleur=6 wannier90=3 yambo=5 nwchem=7 cif2cell gnuplot jmol
Collecting package metadata (current_repodata.json): done
Solving environment: done
## Package Plan ##
environment location: /opt/conda/envs/qmobile
added / updated specs:
- cif2cell
- cp2k=9
- fleur=6
- gnuplot
- jmol
- nwchem=7
- qe=7
- wannier90=3
- yambo=5
The following packages will be downloaded:
package | build
---------------------------|-----------------
_libgcc_mutex-0.1 | conda_forge 3 KB conda-forge
_openmp_mutex-4.5 | 2_kmp_llvm 6 KB conda-forge
alsa-lib-1.2.6.1 | h7f98852_0 578 KB conda-forge
atk-1.0-2.36.0 | h3371d22_4 560 KB conda-forge
attr-2.5.1 | h166bdaf_0 69 KB conda-forge
bzip2-1.0.8 | h7f98852_4 484 KB conda-forge
c-ares-1.18.1 | h7f98852_0 113 KB conda-forge
ca-certificates-2022.6.15 | ha878542_0 149 KB conda-forge
cairo-1.16.0 | ha61ee94_1011 1.5 MB conda-forge
chrpath-0.16 | h7f98852_1002 29 KB conda-forge
cif2cell-2.0.0a3 | pyhd8ed1ab_0 1.9 MB conda-forge
cp2k-9.1.0 | py39_openmpi_0 24.5 MB conda-forge
curl-7.83.1 | h7bff187_0 89 KB conda-forge
dbus-1.13.6 | h5008d03_3 604 KB conda-forge
expat-2.4.8 | h27087fc_0 187 KB conda-forge
fftw-3.3.10 |nompi_h77c792f_102 6.4 MB conda-forge
fleur-6.0 | hbe778f4_3 8.7 MB conda-forge
font-ttf-dejavu-sans-mono-2.37| hab24e00_0 388 KB conda-forge
font-ttf-inconsolata-3.000 | h77eed37_0 94 KB conda-forge
font-ttf-source-code-pro-2.038| h77eed37_0 684 KB conda-forge
font-ttf-ubuntu-0.83 | hab24e00_0 1.9 MB conda-forge
fontconfig-2.14.0 | h8e229c2_0 305 KB conda-forge
fonts-conda-ecosystem-1 | 0 4 KB conda-forge
fonts-conda-forge-1 | 0 4 KB conda-forge
freetype-2.10.4 | h0708190_1 890 KB conda-forge
fribidi-1.0.10 | h36c2ea0_0 112 KB conda-forge
gdk-pixbuf-2.42.8 | hff1cb4f_0 595 KB conda-forge
gettext-0.19.8.1 | h73d1719_1008 3.6 MB conda-forge
giflib-5.2.1 | h36c2ea0_2 77 KB conda-forge
glib-2.70.2 | h780b84a_4 430 KB conda-forge
glib-tools-2.70.2 | h780b84a_4 106 KB conda-forge
gnuplot-5.4.3 | hf93affd_3 1.2 MB conda-forge
graphite2-1.3.13 | h58526e2_1001 102 KB conda-forge
gsl-2.7 | he838d99_0 3.2 MB conda-forge
gst-plugins-base-1.20.3 | hf6a322e_0 2.8 MB conda-forge
gstreamer-1.20.3 | hd4edc92_0 2.0 MB conda-forge
gtk2-2.24.33 | h90689f9_2 7.4 MB conda-forge
harfbuzz-4.4.1 | hf9f4e7c_0 2.0 MB conda-forge
hdf4-4.2.15 | h10796ff_3 950 KB conda-forge
hdf5-1.12.1 |mpi_openmpi_hb3f3608_4 3.7 MB conda-forge
icu-70.1 | h27087fc_0 13.5 MB conda-forge
jack-1.9.18 | h8c3723f_1002 643 KB conda-forge
jmol-14.32.10 | ha770c72_0 52.3 MB conda-forge
jpeg-9e | h166bdaf_2 269 KB conda-forge
keyutils-1.6.1 | h166bdaf_0 115 KB conda-forge
krb5-1.19.3 | h3790be6_0 1.4 MB conda-forge
lcms2-2.12 | hddcbb42_0 443 KB conda-forge
ld_impl_linux-64-2.36.1 | hea4e1c9_2 667 KB conda-forge
lerc-3.0 | h9c3ff4c_0 216 KB conda-forge
libblas-3.9.0 |15_linux64_openblas 12 KB conda-forge
libcap-2.64 | ha37c62d_0 96 KB conda-forge
libcblas-3.9.0 |15_linux64_openblas 12 KB conda-forge
libclang-14.0.6 |default_h2e3cab8_0 127 KB conda-forge
libclang13-14.0.6 |default_h3a83d3e_0 10.6 MB conda-forge
libcups-2.3.3 | hf5a7f15_1 4.6 MB conda-forge
libcurl-7.83.1 | h7bff187_0 342 KB conda-forge
libdb-6.2.32 | h9c3ff4c_0 23.3 MB conda-forge
libdeflate-1.12 | h166bdaf_0 78 KB conda-forge
libedit-3.1.20191231 | he28a2e2_2 121 KB conda-forge
libev-4.33 | h516909a_1 104 KB conda-forge
libevent-2.1.10 | h9b69904_4 1.1 MB conda-forge
libffi-3.4.2 | h7f98852_5 57 KB conda-forge
libflac-1.3.4 | h27087fc_0 474 KB conda-forge
libgcc-ng-12.1.0 | h8d9b700_16 940 KB conda-forge
libgd-2.3.3 | h18fbbfe_3 266 KB conda-forge
libgfortran-ng-12.1.0 | h69a702a_16 23 KB conda-forge
libgfortran5-12.1.0 | hdcd56e2_16 1.8 MB conda-forge
libglib-2.70.2 | h174f98d_4 3.1 MB conda-forge
libiconv-1.16 | h516909a_0 1.4 MB conda-forge
liblapack-3.9.0 |15_linux64_openblas 12 KB conda-forge
liblapacke-3.9.0 |15_linux64_openblas 12 KB conda-forge
libllvm14-14.0.6 | he0ac6c6_0 35.2 MB conda-forge
libnetcdf-4.8.1 |mpi_openmpi_he7012b2_2 1.5 MB conda-forge
libnghttp2-1.47.0 | h727a467_0 808 KB conda-forge
libnsl-2.0.0 | h7f98852_0 31 KB conda-forge
libogg-1.3.4 | h7f98852_1 206 KB conda-forge
libopenblas-0.3.20 |openmp_h74cd887_0 10.1 MB conda-forge
libopus-1.3.1 | h7f98852_1 255 KB conda-forge
libpng-1.6.37 | h21135ba_2 306 KB conda-forge
libpq-14.4 | hd77ab85_0 2.9 MB conda-forge
libsndfile-1.0.31 | h9c3ff4c_1 602 KB conda-forge
libssh2-1.10.0 | ha56f1ee_2 233 KB conda-forge
libstdcxx-ng-12.1.0 | ha89aaad_16 4.3 MB conda-forge
libtiff-4.4.0 | hc85c160_1 638 KB conda-forge
libtool-2.4.6 | h9c3ff4c_1008 511 KB conda-forge
libudev1-249 | h166bdaf_4 109 KB conda-forge
libuuid-2.32.1 | h7f98852_1000 28 KB conda-forge
libvorbis-1.3.7 | h9c3ff4c_0 280 KB conda-forge
libwebp-1.2.2 | h3452ae3_0 85 KB conda-forge
libwebp-base-1.2.2 | h7f98852_1 824 KB conda-forge
libxc-5.2.3 | py39hea1df8f_1 31.3 MB conda-forge
libxcb-1.13 | h7f98852_1004 391 KB conda-forge
libxkbcommon-1.0.3 | he3ba5ed_0 581 KB conda-forge
libxml2-2.9.14 | h22db469_0 770 KB conda-forge
libxsmm-1.17 | h2877050_0 4.9 MB conda-forge
libzip-1.9.2 | hc869a4a_0 97 KB conda-forge
libzlib-1.2.12 | h166bdaf_1 63 KB conda-forge
llvm-openmp-14.0.4 | he0ac6c6_0 5.8 MB conda-forge
lz4-c-1.9.3 | h9c3ff4c_1 179 KB conda-forge
mpi-1.0 | openmpi 4 KB conda-forge
mysql-common-8.0.29 | haf5c9bc_1 1.8 MB conda-forge
mysql-libs-8.0.29 | h28c427c_1 1.9 MB conda-forge
ncurses-6.3 | h27087fc_1 1002 KB conda-forge
netcdf-fortran-4.5.4 |mpi_openmpi_h66ef3de_0 1.3 MB conda-forge
nspr-4.32 | h9c3ff4c_1 233 KB conda-forge
nss-3.78 | h2350873_0 2.1 MB conda-forge
numpy-1.23.0 | py39hba7629e_0 7.0 MB conda-forge
nwchem-7.0.2 | py39hea0d9f8_3 127.6 MB conda-forge
openblas-0.3.20 |openmp_h53a8fd6_0 10.8 MB conda-forge
openjdk-11.0.15 | hc6918da_0 174.0 MB conda-forge
openmpi-4.1.2 | hbfc84c5_0 4.3 MB conda-forge
openssl-1.1.1p | h166bdaf_0 2.1 MB conda-forge
pango-1.50.7 | hbd2fdc8_0 456 KB conda-forge
pcre-8.45 | h9c3ff4c_0 253 KB conda-forge
pip-22.1.2 | pyhd8ed1ab_0 1.5 MB conda-forge
pixman-0.40.0 | h36c2ea0_0 627 KB conda-forge
portaudio-19.6.0 | h57a0ea0_5 131 KB conda-forge
pthread-stubs-0.4 | h36c2ea0_1001 5 KB conda-forge
pulseaudio-14.0 | h7f54b18_8 1.7 MB conda-forge
pycifrw-4.4.3 | py39hb9d737c_1 205 KB conda-forge
python-3.9.13 |h9a8a25e_0_cpython 26.7 MB conda-forge
python_abi-3.9 | 2_cp39 4 KB conda-forge
qe-7.0 | he8a42d8_1 91.5 MB conda-forge
qt-main-5.15.4 | ha5833f6_2 61.5 MB conda-forge
readline-8.1.2 | h0f457ee_0 291 KB conda-forge
scalapack-2.2.0 | h67de57e_1 2.2 MB conda-forge
setuptools-62.6.0 | py39hf3d152e_0 1.3 MB conda-forge
sirius-7.3.1 | hc0b6a57_0 3.6 MB conda-forge
spfft-1.0.6 | h07fa59a_0 155 KB conda-forge
spglib-1.16.5 | py39hd257fcd_0 677 KB conda-forge
spla-1.5.4 | h1f7a26d_0 130 KB conda-forge
sqlite-3.39.0 | h4ff8645_0 1.5 MB conda-forge
tk-8.6.12 | h27826a3_0 3.3 MB conda-forge
tzdata-2022a | h191b570_0 121 KB conda-forge
wannier90-3.1.0 | hb97063f_2 787 KB conda-forge
wheel-0.37.1 | pyhd8ed1ab_0 31 KB conda-forge
xcb-util-0.4.0 | h166bdaf_0 20 KB conda-forge
xcb-util-image-0.4.0 | h166bdaf_0 24 KB conda-forge
xcb-util-keysyms-0.4.0 | h166bdaf_0 12 KB conda-forge
xcb-util-renderutil-0.3.9 | h166bdaf_0 15 KB conda-forge
xcb-util-wm-0.4.1 | h166bdaf_0 55 KB conda-forge
xorg-fixesproto-5.0 | h7f98852_1002 9 KB conda-forge
xorg-inputproto-2.3.2 | h7f98852_1002 19 KB conda-forge
xorg-kbproto-1.0.7 | h7f98852_1002 27 KB conda-forge
xorg-libice-1.0.10 | h7f98852_0 58 KB conda-forge
xorg-libsm-1.2.3 | hd9c2040_1000 26 KB conda-forge
xorg-libx11-1.7.2 | h7f98852_0 941 KB conda-forge
xorg-libxau-1.0.9 | h7f98852_0 13 KB conda-forge
xorg-libxdmcp-1.1.3 | h7f98852_0 19 KB conda-forge
xorg-libxext-1.3.4 | h7f98852_1 54 KB conda-forge
xorg-libxfixes-5.0.3 | h7f98852_1004 18 KB conda-forge
xorg-libxi-1.7.10 | h7f98852_0 46 KB conda-forge
xorg-libxrender-0.9.10 | h7f98852_1003 32 KB conda-forge
xorg-libxt-1.2.1 | h7f98852_2 375 KB conda-forge
xorg-libxtst-1.2.3 | h7f98852_1002 31 KB conda-forge
xorg-recordproto-1.14.2 | h7f98852_1002 8 KB conda-forge
xorg-renderproto-0.11.1 | h7f98852_1002 9 KB conda-forge
xorg-xextproto-7.3.0 | h7f98852_1002 28 KB conda-forge
xorg-xproto-7.0.31 | h7f98852_1007 73 KB conda-forge
xz-5.2.5 | h516909a_1 343 KB conda-forge
yambo-5.0.4 | h6b7a505_1 35.1 MB conda-forge
zlib-1.2.12 | h166bdaf_1 91 KB conda-forge
zstd-1.5.2 | h8a70e8d_2 448 KB conda-forge
------------------------------------------------------------
Total: 869.8 MB
The following NEW packages will be INSTALLED:
_libgcc_mutex conda-forge/linux-64::_libgcc_mutex-0.1-conda_forge
_openmp_mutex conda-forge/linux-64::_openmp_mutex-4.5-2_kmp_llvm
alsa-lib conda-forge/linux-64::alsa-lib-1.2.6.1-h7f98852_0
atk-1.0 conda-forge/linux-64::atk-1.0-2.36.0-h3371d22_4
attr conda-forge/linux-64::attr-2.5.1-h166bdaf_0
bzip2 conda-forge/linux-64::bzip2-1.0.8-h7f98852_4
c-ares conda-forge/linux-64::c-ares-1.18.1-h7f98852_0
ca-certificates conda-forge/linux-64::ca-certificates-2022.6.15-ha878542_0
cairo conda-forge/linux-64::cairo-1.16.0-ha61ee94_1011
chrpath conda-forge/linux-64::chrpath-0.16-h7f98852_1002
cif2cell conda-forge/noarch::cif2cell-2.0.0a3-pyhd8ed1ab_0
cp2k conda-forge/linux-64::cp2k-9.1.0-py39_openmpi_0
curl conda-forge/linux-64::curl-7.83.1-h7bff187_0
dbus conda-forge/linux-64::dbus-1.13.6-h5008d03_3
expat conda-forge/linux-64::expat-2.4.8-h27087fc_0
fftw conda-forge/linux-64::fftw-3.3.10-nompi_h77c792f_102
fleur conda-forge/linux-64::fleur-6.0-hbe778f4_3
font-ttf-dejavu-s~ conda-forge/noarch::font-ttf-dejavu-sans-mono-2.37-hab24e00_0
font-ttf-inconsol~ conda-forge/noarch::font-ttf-inconsolata-3.000-h77eed37_0
font-ttf-source-c~ conda-forge/noarch::font-ttf-source-code-pro-2.038-h77eed37_0
font-ttf-ubuntu conda-forge/noarch::font-ttf-ubuntu-0.83-hab24e00_0
fontconfig conda-forge/linux-64::fontconfig-2.14.0-h8e229c2_0
fonts-conda-ecosy~ conda-forge/noarch::fonts-conda-ecosystem-1-0
fonts-conda-forge conda-forge/noarch::fonts-conda-forge-1-0
freetype conda-forge/linux-64::freetype-2.10.4-h0708190_1
fribidi conda-forge/linux-64::fribidi-1.0.10-h36c2ea0_0
gdk-pixbuf conda-forge/linux-64::gdk-pixbuf-2.42.8-hff1cb4f_0
gettext conda-forge/linux-64::gettext-0.19.8.1-h73d1719_1008
giflib conda-forge/linux-64::giflib-5.2.1-h36c2ea0_2
glib conda-forge/linux-64::glib-2.70.2-h780b84a_4
glib-tools conda-forge/linux-64::glib-tools-2.70.2-h780b84a_4
gnuplot conda-forge/linux-64::gnuplot-5.4.3-hf93affd_3
graphite2 conda-forge/linux-64::graphite2-1.3.13-h58526e2_1001
gsl conda-forge/linux-64::gsl-2.7-he838d99_0
gst-plugins-base conda-forge/linux-64::gst-plugins-base-1.20.3-hf6a322e_0
gstreamer conda-forge/linux-64::gstreamer-1.20.3-hd4edc92_0
gtk2 conda-forge/linux-64::gtk2-2.24.33-h90689f9_2
harfbuzz conda-forge/linux-64::harfbuzz-4.4.1-hf9f4e7c_0
hdf4 conda-forge/linux-64::hdf4-4.2.15-h10796ff_3
hdf5 conda-forge/linux-64::hdf5-1.12.1-mpi_openmpi_hb3f3608_4
icu conda-forge/linux-64::icu-70.1-h27087fc_0
jack conda-forge/linux-64::jack-1.9.18-h8c3723f_1002
jmol conda-forge/linux-64::jmol-14.32.10-ha770c72_0
jpeg conda-forge/linux-64::jpeg-9e-h166bdaf_2
keyutils conda-forge/linux-64::keyutils-1.6.1-h166bdaf_0
krb5 conda-forge/linux-64::krb5-1.19.3-h3790be6_0
lcms2 conda-forge/linux-64::lcms2-2.12-hddcbb42_0
ld_impl_linux-64 conda-forge/linux-64::ld_impl_linux-64-2.36.1-hea4e1c9_2
lerc conda-forge/linux-64::lerc-3.0-h9c3ff4c_0
libblas conda-forge/linux-64::libblas-3.9.0-15_linux64_openblas
libcap conda-forge/linux-64::libcap-2.64-ha37c62d_0
libcblas conda-forge/linux-64::libcblas-3.9.0-15_linux64_openblas
libclang conda-forge/linux-64::libclang-14.0.6-default_h2e3cab8_0
libclang13 conda-forge/linux-64::libclang13-14.0.6-default_h3a83d3e_0
libcups conda-forge/linux-64::libcups-2.3.3-hf5a7f15_1
libcurl conda-forge/linux-64::libcurl-7.83.1-h7bff187_0
libdb conda-forge/linux-64::libdb-6.2.32-h9c3ff4c_0
libdeflate conda-forge/linux-64::libdeflate-1.12-h166bdaf_0
libedit conda-forge/linux-64::libedit-3.1.20191231-he28a2e2_2
libev conda-forge/linux-64::libev-4.33-h516909a_1
libevent conda-forge/linux-64::libevent-2.1.10-h9b69904_4
libffi conda-forge/linux-64::libffi-3.4.2-h7f98852_5
libflac conda-forge/linux-64::libflac-1.3.4-h27087fc_0
libgcc-ng conda-forge/linux-64::libgcc-ng-12.1.0-h8d9b700_16
libgd conda-forge/linux-64::libgd-2.3.3-h18fbbfe_3
libgfortran-ng conda-forge/linux-64::libgfortran-ng-12.1.0-h69a702a_16
libgfortran5 conda-forge/linux-64::libgfortran5-12.1.0-hdcd56e2_16
libglib conda-forge/linux-64::libglib-2.70.2-h174f98d_4
libiconv conda-forge/linux-64::libiconv-1.16-h516909a_0
liblapack conda-forge/linux-64::liblapack-3.9.0-15_linux64_openblas
liblapacke conda-forge/linux-64::liblapacke-3.9.0-15_linux64_openblas
libllvm14 conda-forge/linux-64::libllvm14-14.0.6-he0ac6c6_0
libnetcdf conda-forge/linux-64::libnetcdf-4.8.1-mpi_openmpi_he7012b2_2
libnghttp2 conda-forge/linux-64::libnghttp2-1.47.0-h727a467_0
libnsl conda-forge/linux-64::libnsl-2.0.0-h7f98852_0
libogg conda-forge/linux-64::libogg-1.3.4-h7f98852_1
libopenblas conda-forge/linux-64::libopenblas-0.3.20-openmp_h74cd887_0
libopus conda-forge/linux-64::libopus-1.3.1-h7f98852_1
libpng conda-forge/linux-64::libpng-1.6.37-h21135ba_2
libpq conda-forge/linux-64::libpq-14.4-hd77ab85_0
libsndfile conda-forge/linux-64::libsndfile-1.0.31-h9c3ff4c_1
libssh2 conda-forge/linux-64::libssh2-1.10.0-ha56f1ee_2
libstdcxx-ng conda-forge/linux-64::libstdcxx-ng-12.1.0-ha89aaad_16
libtiff conda-forge/linux-64::libtiff-4.4.0-hc85c160_1
libtool conda-forge/linux-64::libtool-2.4.6-h9c3ff4c_1008
libudev1 conda-forge/linux-64::libudev1-249-h166bdaf_4
libuuid conda-forge/linux-64::libuuid-2.32.1-h7f98852_1000
libvorbis conda-forge/linux-64::libvorbis-1.3.7-h9c3ff4c_0
libwebp conda-forge/linux-64::libwebp-1.2.2-h3452ae3_0
libwebp-base conda-forge/linux-64::libwebp-base-1.2.2-h7f98852_1
libxc conda-forge/linux-64::libxc-5.2.3-py39hea1df8f_1
libxcb conda-forge/linux-64::libxcb-1.13-h7f98852_1004
libxkbcommon conda-forge/linux-64::libxkbcommon-1.0.3-he3ba5ed_0
libxml2 conda-forge/linux-64::libxml2-2.9.14-h22db469_0
libxsmm conda-forge/linux-64::libxsmm-1.17-h2877050_0
libzip conda-forge/linux-64::libzip-1.9.2-hc869a4a_0
libzlib conda-forge/linux-64::libzlib-1.2.12-h166bdaf_1
llvm-openmp conda-forge/linux-64::llvm-openmp-14.0.4-he0ac6c6_0
lz4-c conda-forge/linux-64::lz4-c-1.9.3-h9c3ff4c_1
mpi conda-forge/linux-64::mpi-1.0-openmpi
mysql-common conda-forge/linux-64::mysql-common-8.0.29-haf5c9bc_1
mysql-libs conda-forge/linux-64::mysql-libs-8.0.29-h28c427c_1
ncurses conda-forge/linux-64::ncurses-6.3-h27087fc_1
netcdf-fortran conda-forge/linux-64::netcdf-fortran-4.5.4-mpi_openmpi_h66ef3de_0
nspr conda-forge/linux-64::nspr-4.32-h9c3ff4c_1
nss conda-forge/linux-64::nss-3.78-h2350873_0
numpy conda-forge/linux-64::numpy-1.23.0-py39hba7629e_0
nwchem conda-forge/linux-64::nwchem-7.0.2-py39hea0d9f8_3
openblas conda-forge/linux-64::openblas-0.3.20-openmp_h53a8fd6_0
openjdk conda-forge/linux-64::openjdk-11.0.15-hc6918da_0
openmpi conda-forge/linux-64::openmpi-4.1.2-hbfc84c5_0
openssl conda-forge/linux-64::openssl-1.1.1p-h166bdaf_0
pango conda-forge/linux-64::pango-1.50.7-hbd2fdc8_0
pcre conda-forge/linux-64::pcre-8.45-h9c3ff4c_0
pip conda-forge/noarch::pip-22.1.2-pyhd8ed1ab_0
pixman conda-forge/linux-64::pixman-0.40.0-h36c2ea0_0
portaudio conda-forge/linux-64::portaudio-19.6.0-h57a0ea0_5
pthread-stubs conda-forge/linux-64::pthread-stubs-0.4-h36c2ea0_1001
pulseaudio conda-forge/linux-64::pulseaudio-14.0-h7f54b18_8
pycifrw conda-forge/linux-64::pycifrw-4.4.3-py39hb9d737c_1
python conda-forge/linux-64::python-3.9.13-h9a8a25e_0_cpython
python_abi conda-forge/linux-64::python_abi-3.9-2_cp39
qe conda-forge/linux-64::qe-7.0-he8a42d8_1
qt-main conda-forge/linux-64::qt-main-5.15.4-ha5833f6_2
readline conda-forge/linux-64::readline-8.1.2-h0f457ee_0
scalapack conda-forge/linux-64::scalapack-2.2.0-h67de57e_1
setuptools conda-forge/linux-64::setuptools-62.6.0-py39hf3d152e_0
sirius conda-forge/linux-64::sirius-7.3.1-hc0b6a57_0
spfft conda-forge/linux-64::spfft-1.0.6-h07fa59a_0
spglib conda-forge/linux-64::spglib-1.16.5-py39hd257fcd_0
spla conda-forge/linux-64::spla-1.5.4-h1f7a26d_0
sqlite conda-forge/linux-64::sqlite-3.39.0-h4ff8645_0
tk conda-forge/linux-64::tk-8.6.12-h27826a3_0
tzdata conda-forge/noarch::tzdata-2022a-h191b570_0
wannier90 conda-forge/linux-64::wannier90-3.1.0-hb97063f_2
wheel conda-forge/noarch::wheel-0.37.1-pyhd8ed1ab_0
xcb-util conda-forge/linux-64::xcb-util-0.4.0-h166bdaf_0
xcb-util-image conda-forge/linux-64::xcb-util-image-0.4.0-h166bdaf_0
xcb-util-keysyms conda-forge/linux-64::xcb-util-keysyms-0.4.0-h166bdaf_0
xcb-util-renderut~ conda-forge/linux-64::xcb-util-renderutil-0.3.9-h166bdaf_0
xcb-util-wm conda-forge/linux-64::xcb-util-wm-0.4.1-h166bdaf_0
xorg-fixesproto conda-forge/linux-64::xorg-fixesproto-5.0-h7f98852_1002
xorg-inputproto conda-forge/linux-64::xorg-inputproto-2.3.2-h7f98852_1002
xorg-kbproto conda-forge/linux-64::xorg-kbproto-1.0.7-h7f98852_1002
xorg-libice conda-forge/linux-64::xorg-libice-1.0.10-h7f98852_0
xorg-libsm conda-forge/linux-64::xorg-libsm-1.2.3-hd9c2040_1000
xorg-libx11 conda-forge/linux-64::xorg-libx11-1.7.2-h7f98852_0
xorg-libxau conda-forge/linux-64::xorg-libxau-1.0.9-h7f98852_0
xorg-libxdmcp conda-forge/linux-64::xorg-libxdmcp-1.1.3-h7f98852_0
xorg-libxext conda-forge/linux-64::xorg-libxext-1.3.4-h7f98852_1
xorg-libxfixes conda-forge/linux-64::xorg-libxfixes-5.0.3-h7f98852_1004
xorg-libxi conda-forge/linux-64::xorg-libxi-1.7.10-h7f98852_0
xorg-libxrender conda-forge/linux-64::xorg-libxrender-0.9.10-h7f98852_1003
xorg-libxt conda-forge/linux-64::xorg-libxt-1.2.1-h7f98852_2
xorg-libxtst conda-forge/linux-64::xorg-libxtst-1.2.3-h7f98852_1002
xorg-recordproto conda-forge/linux-64::xorg-recordproto-1.14.2-h7f98852_1002
xorg-renderproto conda-forge/linux-64::xorg-renderproto-0.11.1-h7f98852_1002
xorg-xextproto conda-forge/linux-64::xorg-xextproto-7.3.0-h7f98852_1002
xorg-xproto conda-forge/linux-64::xorg-xproto-7.0.31-h7f98852_1007
xz conda-forge/linux-64::xz-5.2.5-h516909a_1
yambo conda-forge/linux-64::yambo-5.0.4-h6b7a505_1
zlib conda-forge/linux-64::zlib-1.2.12-h166bdaf_1
zstd conda-forge/linux-64::zstd-1.5.2-h8a70e8d_2
Proceed ([y]/n)? yAdding siesta or abinit makes the environment fail to resolve. bigdft is missing for the codes, as is xmgrace and xcrysden from the currently listed tools (there are non-conda-forge distributions available for these)
some stdout notes from the end of the install:
Executing transaction: /
For Linux 64, Open MPI is built with CUDA awareness but this support is disabled by default.
To enable it, please set the environment variable OMPI_MCA_opal_cuda_support=true before
launching your MPI processes. Equivalently, you can set the MCA parameter in the command line:
mpiexec --mca opal_cuda_support 1 ...
In addition, the UCX support is also built but disabled by default.
To enable it, first install UCX (conda install -c conda-forge ucx). Then, set the environment
variables OMPI_MCA_pml="ucx" OMPI_MCA_osc="ucx" before launching your MPI processes.
Equivalently, you can set the MCA parameters in the command line:
mpiexec --mca pml ucx --mca osc ucx ...
Note that you might also need to set UCX_MEMTYPE_CACHE=n for CUDA awareness via UCX.
Please consult UCX's documentation for detail.
-
\
Before starting to use nwchem please deactivate and activate your environment again.
This will correctly populate the NWCHEM_BASIS_LIBRARY and NWCHEM_NWPW_LIBRARY environment variables.
For a more extensive configuration, copy the /opt/conda/envs/qmobile/etc/default.nwchemrc file to ~/.nwchemrc.
doneStats (after (conda clean --yes --all):
(qmobile) root@609221ede2b7:/# du -sh /opt/conda/
3.7G /opt/conda/
(qmobile) root@609221ede2b7:/# du -sh /opt/conda/envs/
2.5G /opt/conda/envs/
(qmobile) root@609221ede2b7:/# du -sh /opt/conda/envs/qmobile/
2.5G /opt/conda/envs/qmobile/Next update, using https://github.com/mamba-org/mamba allows siesta=4 to also solve 🎉
(base) root@bd2e0fa9b49c:/# mamba create -c conda-forge -n qmobile aiida-core=2 qe=7 cp2k=9 fleur=6 wannier90=3 yambo=5 nwchem=7 siesta=4 cif2cell gnuplot jmol
__ __ __ __
/ \ / \ / \ / \
/ \/ \/ \/ \
███████████████/ /██/ /██/ /██/ /████████████████████████
/ / \ / \ / \ / \ \____
/ / \_/ \_/ \_/ \ o \__,
/ _/ \_____/ `
|/
███╗ ███╗ █████╗ ███╗ ███╗██████╗ █████╗
████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗
██╔████╔██║███████║██╔████╔██║██████╔╝███████║
██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║
██║ ╚═╝ ██║██║ ██║██║ ╚═╝ ██║██████╔╝██║ ██║
╚═╝ ╚═╝╚═╝ ╚═╝╚═╝ ╚═╝╚═════╝ ╚═╝ ╚═╝
mamba (0.15.3) supported by @QuantStack
GitHub: https://github.com/mamba-org/mamba
Twitter: https://twitter.com/QuantStack
█████████████████████████████████████████████████████████████
Looking for: ['aiida-core=2', 'qe=7', 'cp2k=9', 'fleur=6', 'wannier90=3', 'yambo=5', 'nwchem=7', 'siesta=4', 'cif2cell', 'gnuplot', 'jmol']
conda-forge/linux-64 Using cache
conda-forge/noarch Using cache
pkgs/main/linux-64 [====================] (00m:00s) No change
pkgs/main/noarch [====================] (00m:00s) No change
pkgs/r/linux-64 [====================] (00m:00s) No change
pkgs/r/noarch [====================] (00m:00s) No change
Transaction
Prefix: /opt/conda/envs/qmobile
Updating specs:
- aiida-core=2
- qe=7
- cp2k=9
- fleur=6
- wannier90=3
- yambo=5
- nwchem=7
- siesta=4
- cif2cell
- gnuplot
- jmol
Package Version Build Channel Size
──────────────────────────────────────────────────────────────────────────────────────────────────────────────
Install:
──────────────────────────────────────────────────────────────────────────────────────────────────────────────
+ _libgcc_mutex 0.1 conda_forge conda-forge/linux-64 3 KB
+ _openmp_mutex 4.5 2_kmp_llvm conda-forge/linux-64 6 KB
+ aiida-core 2.0.1 pyh6c4a22f_1 conda-forge/noarch 692 KB
+ aio-pika 6.8.1 pyh6c4a22f_0 conda-forge/noarch 34 KB
+ aiormq 3.3.1 py_0 conda-forge/noarch 24 KB
+ alembic 1.8.0 pyhd8ed1ab_0 conda-forge/noarch 137 KB
+ alsa-lib 1.2.6.1 h7f98852_0 conda-forge/linux-64 578 KB
+ archive-path 0.4.1 pyhd8ed1ab_0 conda-forge/noarch 18 KB
+ async_generator 1.10 py_0 conda-forge/noarch 18 KB
+ atk-1.0 2.36.0 h3371d22_4 conda-forge/linux-64 560 KB
+ attr 2.5.1 h166bdaf_0 conda-forge/linux-64 69 KB
+ attrs 21.4.0 pyhd8ed1ab_0 conda-forge/noarch 49 KB
+ backcall 0.2.0 pyh9f0ad1d_0 conda-forge/noarch 13 KB
+ backports 1.0 py_2 conda-forge/noarch 4 KB
+ backports.functools_lru_cache 1.6.4 pyhd8ed1ab_0 conda-forge/noarch 9 KB
+ bcrypt 3.2.2 py39hb9d737c_0 conda-forge/linux-64 44 KB
+ bzip2 1.0.8 h7f98852_4 conda-forge/linux-64 Cached
+ c-ares 1.18.1 h7f98852_0 conda-forge/linux-64 Cached
+ ca-certificates 2022.6.15 ha878542_0 conda-forge/linux-64 Cached
+ cairo 1.16.0 ha61ee94_1011 conda-forge/linux-64 2 MB
+ cffi 1.15.0 py39h4bc2ebd_0 conda-forge/linux-64 227 KB
+ chrpath 0.16 h7f98852_1002 conda-forge/linux-64 29 KB
+ cif2cell 2.0.0a3 pyhd8ed1ab_0 conda-forge/noarch 2 MB
+ circus 0.17.1 py39hf3d152e_4 conda-forge/linux-64 270 KB
+ click 8.1.3 py39hf3d152e_0 conda-forge/linux-64 146 KB
+ click-config-file 0.6.0 pyhd8ed1ab_1 conda-forge/noarch 9 KB
+ click-spinner 0.1.10 pyh9f0ad1d_0 conda-forge/noarch 8 KB
+ colorama 0.4.5 pyhd8ed1ab_0 conda-forge/noarch 18 KB
+ configobj 5.0.6 py_0 conda-forge/noarch 31 KB
+ cp2k 9.1.0 py39_openmpi_0 conda-forge/linux-64 25 MB
+ cryptography 37.0.2 py39hd97740a_0 conda-forge/linux-64 2 MB
+ curl 7.83.1 h7bff187_0 conda-forge/linux-64 89 KB
+ dbus 1.13.6 h5008d03_3 conda-forge/linux-64 604 KB
+ decorator 5.1.1 pyhd8ed1ab_0 conda-forge/noarch 12 KB
+ deprecation 2.1.0 pyh9f0ad1d_0 conda-forge/noarch 14 KB
+ disk-objectstore 0.6.0 pyhd8ed1ab_0 conda-forge/noarch 53 KB
+ expat 2.4.8 h27087fc_0 conda-forge/linux-64 187 KB
+ fftw 3.3.10 nompi_h77c792f_102 conda-forge/linux-64 6 MB
+ fleur 6.0 hbe778f4_3 conda-forge/linux-64 9 MB
+ font-ttf-dejavu-sans-mono 2.37 hab24e00_0 conda-forge/noarch 388 KB
+ font-ttf-inconsolata 3.000 h77eed37_0 conda-forge/noarch 94 KB
+ font-ttf-source-code-pro 2.038 h77eed37_0 conda-forge/noarch 684 KB
+ font-ttf-ubuntu 0.83 hab24e00_0 conda-forge/noarch 2 MB
+ fontconfig 2.14.0 h8e229c2_0 conda-forge/linux-64 305 KB
+ fonts-conda-ecosystem 1 0 conda-forge/noarch 4 KB
+ fonts-conda-forge 1 0 conda-forge/noarch 4 KB
+ fox 4.1.2 h1990efc_2 conda-forge/linux-64 1 MB
+ freetype 2.10.4 h0708190_1 conda-forge/linux-64 890 KB
+ fribidi 1.0.10 h36c2ea0_0 conda-forge/linux-64 112 KB
+ gdk-pixbuf 2.42.8 hff1cb4f_0 conda-forge/linux-64 595 KB
+ gettext 0.19.8.1 h73d1719_1008 conda-forge/linux-64 4 MB
+ giflib 5.2.1 h36c2ea0_2 conda-forge/linux-64 77 KB
+ glib 2.70.2 h780b84a_4 conda-forge/linux-64 430 KB
+ glib-tools 2.70.2 h780b84a_4 conda-forge/linux-64 106 KB
+ gnuplot 5.4.3 hf93affd_3 conda-forge/linux-64 1 MB
+ graphite2 1.3.13 h58526e2_1001 conda-forge/linux-64 102 KB
+ graphviz 4.0.0 h5abf519_0 conda-forge/linux-64 3 MB
+ greenlet 1.1.2 py39h5a03fae_2 conda-forge/linux-64 90 KB
+ gsl 2.7 he838d99_0 conda-forge/linux-64 3 MB
+ gst-plugins-base 1.20.3 hf6a322e_0 conda-forge/linux-64 3 MB
+ gstreamer 1.20.3 hd4edc92_0 conda-forge/linux-64 2 MB
+ gtk2 2.24.33 h90689f9_2 conda-forge/linux-64 7 MB
+ gts 0.7.6 h64030ff_2 conda-forge/linux-64 411 KB
+ harfbuzz 4.4.1 hf9f4e7c_0 conda-forge/linux-64 2 MB
+ hdf4 4.2.15 h10796ff_3 conda-forge/linux-64 950 KB
+ hdf5 1.10.6 mpi_openmpi_hd9270da_1014 conda-forge/linux-64 3 MB
+ icu 70.1 h27087fc_0 conda-forge/linux-64 14 MB
+ idna 3.3 pyhd8ed1ab_0 conda-forge/noarch 55 KB
+ importlib-metadata 4.11.4 py39hf3d152e_0 conda-forge/linux-64 33 KB
+ importlib_resources 5.8.0 pyhd8ed1ab_0 conda-forge/noarch 22 KB
+ ipython 7.33.0 py39hf3d152e_0 conda-forge/linux-64 1 MB
+ jack 1.9.18 h8c3723f_1002 conda-forge/linux-64 643 KB
+ jedi 0.18.1 py39hf3d152e_1 conda-forge/linux-64 999 KB
+ jinja2 3.1.2 pyhd8ed1ab_1 conda-forge/noarch 99 KB
+ jmol 14.32.10 ha770c72_0 conda-forge/linux-64 52 MB
+ jpeg 9e h166bdaf_2 conda-forge/linux-64 269 KB
+ jsonschema 3.2.0 pyhd8ed1ab_3 conda-forge/noarch 45 KB
+ keyutils 1.6.1 h166bdaf_0 conda-forge/linux-64 Cached
+ kiwipy 0.7.5 pyh6c4a22f_0 conda-forge/noarch 25 KB
+ krb5 1.19.3 h3790be6_0 conda-forge/linux-64 Cached
+ lcms2 2.12 hddcbb42_0 conda-forge/linux-64 443 KB
+ ld_impl_linux-64 2.36.1 hea4e1c9_2 conda-forge/linux-64 667 KB
+ lerc 3.0 h9c3ff4c_0 conda-forge/linux-64 216 KB
+ libblas 3.9.0 15_linux64_openblas conda-forge/linux-64 12 KB
+ libcap 2.64 ha37c62d_0 conda-forge/linux-64 96 KB
+ libcblas 3.9.0 15_linux64_openblas conda-forge/linux-64 12 KB
+ libclang 14.0.6 default_h2e3cab8_0 conda-forge/linux-64 127 KB
+ libclang13 14.0.6 default_h3a83d3e_0 conda-forge/linux-64 11 MB
+ libcups 2.3.3 hf5a7f15_1 conda-forge/linux-64 5 MB
+ libcurl 7.83.1 h7bff187_0 conda-forge/linux-64 342 KB
+ libdb 6.2.32 h9c3ff4c_0 conda-forge/linux-64 23 MB
+ libdeflate 1.12 h166bdaf_0 conda-forge/linux-64 78 KB
+ libedit 3.1.20191231 he28a2e2_2 conda-forge/linux-64 Cached
+ libev 4.33 h516909a_1 conda-forge/linux-64 Cached
+ libevent 2.1.10 h9b69904_4 conda-forge/linux-64 1 MB
+ libffi 3.4.2 h7f98852_5 conda-forge/linux-64 57 KB
+ libflac 1.3.4 h27087fc_0 conda-forge/linux-64 474 KB
+ libgcc-ng 12.1.0 h8d9b700_16 conda-forge/linux-64 940 KB
+ libgd 2.3.3 h18fbbfe_3 conda-forge/linux-64 266 KB
+ libgfortran-ng 12.1.0 h69a702a_16 conda-forge/linux-64 23 KB
+ libgfortran5 12.1.0 hdcd56e2_16 conda-forge/linux-64 2 MB
+ libglib 2.70.2 h174f98d_4 conda-forge/linux-64 3 MB
+ libiconv 1.16 h516909a_0 conda-forge/linux-64 Cached
+ liblapack 3.9.0 15_linux64_openblas conda-forge/linux-64 12 KB
+ liblapacke 3.9.0 15_linux64_openblas conda-forge/linux-64 12 KB
+ libllvm14 14.0.6 he0ac6c6_0 conda-forge/linux-64 35 MB
+ libnetcdf 4.8.0 mpi_openmpi_h919893c_3 conda-forge/linux-64 1 MB
+ libnghttp2 1.47.0 h727a467_0 conda-forge/linux-64 808 KB
+ libnsl 2.0.0 h7f98852_0 conda-forge/linux-64 31 KB
+ libogg 1.3.4 h7f98852_1 conda-forge/linux-64 206 KB
+ libopenblas 0.3.20 openmp_h74cd887_0 conda-forge/linux-64 10 MB
+ libopus 1.3.1 h7f98852_1 conda-forge/linux-64 255 KB
+ libpng 1.6.37 h21135ba_2 conda-forge/linux-64 306 KB
+ libpq 14.4 hd77ab85_0 conda-forge/linux-64 3 MB
+ librsvg 2.54.4 h7abd40a_0 conda-forge/linux-64 6 MB
+ libsndfile 1.0.31 h9c3ff4c_1 conda-forge/linux-64 602 KB
+ libsodium 1.0.18 h36c2ea0_1 conda-forge/linux-64 366 KB
+ libssh2 1.10.0 ha56f1ee_2 conda-forge/linux-64 Cached
+ libstdcxx-ng 12.1.0 ha89aaad_16 conda-forge/linux-64 Cached
+ libtiff 4.4.0 hc85c160_1 conda-forge/linux-64 638 KB
+ libtool 2.4.6 h9c3ff4c_1008 conda-forge/linux-64 511 KB
+ libudev1 249 h166bdaf_4 conda-forge/linux-64 109 KB
+ libuuid 2.32.1 h7f98852_1000 conda-forge/linux-64 28 KB
+ libvorbis 1.3.7 h9c3ff4c_0 conda-forge/linux-64 280 KB
+ libwebp 1.2.2 h3452ae3_0 conda-forge/linux-64 85 KB
+ libwebp-base 1.2.2 h7f98852_1 conda-forge/linux-64 824 KB
+ libxc 5.2.3 py39hea1df8f_1 conda-forge/linux-64 31 MB
+ libxcb 1.13 h7f98852_1004 conda-forge/linux-64 391 KB
+ libxkbcommon 1.0.3 he3ba5ed_0 conda-forge/linux-64 581 KB
+ libxml2 2.9.14 h22db469_0 conda-forge/linux-64 770 KB
+ libxsmm 1.17 h2877050_0 conda-forge/linux-64 5 MB
+ libzip 1.9.2 hc869a4a_0 conda-forge/linux-64 97 KB
+ libzlib 1.2.12 h166bdaf_1 conda-forge/linux-64 63 KB
+ llvm-openmp 14.0.4 he0ac6c6_0 conda-forge/linux-64 6 MB
+ lz4-c 1.9.3 h9c3ff4c_1 conda-forge/linux-64 Cached
+ mako 1.2.1 pyhd8ed1ab_0 conda-forge/noarch 61 KB
+ markupsafe 2.1.1 py39hb9d737c_1 conda-forge/linux-64 22 KB
+ matplotlib-inline 0.1.3 pyhd8ed1ab_0 conda-forge/noarch 11 KB
+ mpi 1.0 openmpi conda-forge/linux-64 4 KB
+ multidict 6.0.2 py39hb9d737c_1 conda-forge/linux-64 51 KB
+ mysql-common 8.0.29 haf5c9bc_1 conda-forge/linux-64 2 MB
+ mysql-libs 8.0.29 h28c427c_1 conda-forge/linux-64 2 MB
+ ncurses 6.3 h27087fc_1 conda-forge/linux-64 1002 KB
+ nest-asyncio 1.5.5 pyhd8ed1ab_0 conda-forge/noarch 9 KB
+ netcdf-fortran 4.5.3 mpi_openmpi_hefadc47_4 conda-forge/linux-64 1 MB
+ nspr 4.32 h9c3ff4c_1 conda-forge/linux-64 233 KB
+ nss 3.78 h2350873_0 conda-forge/linux-64 2 MB
+ numpy 1.23.0 py39hba7629e_0 conda-forge/linux-64 7 MB
+ nwchem 7.0.2 py39hea0d9f8_3 conda-forge/linux-64 128 MB
+ openblas 0.3.20 openmp_h53a8fd6_0 conda-forge/linux-64 11 MB
+ openjdk 11.0.15 hc6918da_0 conda-forge/linux-64 174 MB
+ openmpi 4.1.2 hbfc84c5_0 conda-forge/linux-64 4 MB
+ openssl 1.1.1p h166bdaf_0 conda-forge/linux-64 2 MB
+ packaging 21.3 pyhd8ed1ab_0 conda-forge/noarch 36 KB
+ pamqp 2.3.0 py_0 conda-forge/noarch 26 KB
+ pango 1.50.7 hbd2fdc8_0 conda-forge/linux-64 456 KB
+ paramiko 2.11.0 pyhd8ed1ab_0 conda-forge/noarch 140 KB
+ parso 0.8.3 pyhd8ed1ab_0 conda-forge/noarch 69 KB
+ pcre 8.45 h9c3ff4c_0 conda-forge/linux-64 253 KB
+ pexpect 4.8.0 pyh9f0ad1d_2 conda-forge/noarch 47 KB
+ pgsu 0.2.2 pyhd8ed1ab_0 conda-forge/noarch 12 KB
+ pickleshare 0.7.5 py39hde42818_1002 conda-forge/linux-64 13 KB
+ pip 22.1.2 pyhd8ed1ab_0 conda-forge/noarch 2 MB
+ pixman 0.40.0 h36c2ea0_0 conda-forge/linux-64 627 KB
+ plumpy 0.21.0 py39hf3d152e_0 conda-forge/linux-64 115 KB
+ portaudio 19.6.0 h57a0ea0_5 conda-forge/linux-64 131 KB
+ prompt-toolkit 3.0.30 pyha770c72_0 conda-forge/noarch 254 KB
+ psutil 5.9.1 py39hb9d737c_0 conda-forge/linux-64 348 KB
+ psycopg2 2.9.3 py39h3811e60_0 conda-forge/linux-64 544 KB
+ psycopg2-binary 2.9.3 pyhd8ed1ab_0 conda-forge/noarch 7 KB
+ pthread-stubs 0.4 h36c2ea0_1001 conda-forge/linux-64 5 KB
+ ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge/noarch 16 KB
+ pulseaudio 14.0 h7f54b18_8 conda-forge/linux-64 2 MB
+ pycifrw 4.4.3 py39hb9d737c_1 conda-forge/linux-64 205 KB
+ pycparser 2.21 pyhd8ed1ab_0 conda-forge/noarch 100 KB
+ pygments 2.12.0 pyhd8ed1ab_0 conda-forge/noarch 817 KB
+ pynacl 1.5.0 py39hb9d737c_1 conda-forge/linux-64 1 MB
+ pyparsing 3.0.9 pyhd8ed1ab_0 conda-forge/noarch 79 KB
+ pyrsistent 0.18.1 py39hb9d737c_1 conda-forge/linux-64 92 KB
+ python 3.9.13 h9a8a25e_0_cpython conda-forge/linux-64 27 MB
+ python-graphviz 0.20 pyhaef67bd_0 conda-forge/noarch 35 KB
+ python_abi 3.9 2_cp39 conda-forge/linux-64 Cached
+ pytray 0.3.2 pyhd8ed1ab_0 conda-forge/noarch 24 KB
+ pytz 2021.3 pyhd8ed1ab_0 conda-forge/noarch 242 KB
+ pyyaml 5.4.1 py39hb9d737c_2 conda-forge/linux-64 185 KB
+ pyzmq 23.2.0 py39headdf64_0 conda-forge/linux-64 479 KB
+ qe 7.0 he8a42d8_0 conda-forge/linux-64 91 MB
+ qt-main 5.15.4 ha5833f6_2 conda-forge/linux-64 61 MB
+ readline 8.1.2 h0f457ee_0 conda-forge/linux-64 291 KB
+ scalapack 2.2.0 h67de57e_1 conda-forge/linux-64 2 MB
+ setuptools 62.6.0 py39hf3d152e_0 conda-forge/linux-64 1 MB
+ shortuuid 1.0.9 py39hf3d152e_0 conda-forge/linux-64 20 KB
+ siesta 4.0.2 mpi_openmpi_h31a7b2e_8 conda-forge/linux-64 7 MB
+ sirius 7.2.7 h382f11d_0 conda-forge/linux-64 3 MB
+ six 1.16.0 pyh6c4a22f_0 conda-forge/noarch 14 KB
+ spfft 1.0.6 h07fa59a_0 conda-forge/linux-64 155 KB
+ spglib 1.16.5 py39hd257fcd_0 conda-forge/linux-64 677 KB
+ spla 1.5.4 h1f7a26d_0 conda-forge/linux-64 130 KB
+ sqlalchemy 1.4.39 py39hb9d737c_0 conda-forge/linux-64 2 MB
+ sqlite 3.39.0 h4ff8645_0 conda-forge/linux-64 2 MB
+ tabulate 0.8.10 pyhd8ed1ab_0 conda-forge/noarch 29 KB
+ tk 8.6.12 h27826a3_0 conda-forge/linux-64 3 MB
+ tornado 6.1 py39hb9d737c_3 conda-forge/linux-64 649 KB
+ tqdm 4.64.0 pyhd8ed1ab_0 conda-forge/noarch 81 KB
+ traitlets 5.3.0 pyhd8ed1ab_0 conda-forge/noarch 85 KB
+ typing-extensions 4.3.0 hd8ed1ab_0 conda-forge/noarch 8 KB
+ typing_extensions 4.3.0 pyha770c72_0 conda-forge/noarch 28 KB
+ tzdata 2022a h191b570_0 conda-forge/noarch 121 KB
+ upf_to_json 0.9.2 py_0 conda-forge/noarch 11 KB
+ wannier90 3.1.0 hb97063f_2 conda-forge/linux-64 787 KB
+ wcwidth 0.2.5 pyh9f0ad1d_2 conda-forge/noarch 33 KB
+ wheel 0.37.1 pyhd8ed1ab_0 conda-forge/noarch 31 KB
+ wrapt 1.11.2 py39h07f9747_1 conda-forge/linux-64 47 KB
+ xcb-util 0.4.0 h516909a_0 conda-forge/linux-64 20 KB
+ xcb-util-image 0.4.0 h166bdaf_0 conda-forge/linux-64 24 KB
+ xcb-util-keysyms 0.4.0 h516909a_0 conda-forge/linux-64 11 KB
+ xcb-util-renderutil 0.3.9 h166bdaf_0 conda-forge/linux-64 15 KB
+ xcb-util-wm 0.4.1 h516909a_0 conda-forge/linux-64 55 KB
+ xorg-fixesproto 5.0 h7f98852_1002 conda-forge/linux-64 9 KB
+ xorg-inputproto 2.3.2 h7f98852_1002 conda-forge/linux-64 19 KB
+ xorg-kbproto 1.0.7 h7f98852_1002 conda-forge/linux-64 27 KB
+ xorg-libice 1.0.10 h7f98852_0 conda-forge/linux-64 58 KB
+ xorg-libsm 1.2.3 hd9c2040_1000 conda-forge/linux-64 26 KB
+ xorg-libx11 1.7.2 h7f98852_0 conda-forge/linux-64 941 KB
+ xorg-libxau 1.0.9 h7f98852_0 conda-forge/linux-64 13 KB
+ xorg-libxdmcp 1.1.3 h7f98852_0 conda-forge/linux-64 19 KB
+ xorg-libxext 1.3.4 h7f98852_1 conda-forge/linux-64 54 KB
+ xorg-libxfixes 5.0.3 h7f98852_1004 conda-forge/linux-64 18 KB
+ xorg-libxi 1.7.10 h7f98852_0 conda-forge/linux-64 46 KB
+ xorg-libxrender 0.9.10 h7f98852_1003 conda-forge/linux-64 32 KB
+ xorg-libxt 1.2.1 h7f98852_2 conda-forge/linux-64 375 KB
+ xorg-libxtst 1.2.3 h7f98852_1002 conda-forge/linux-64 31 KB
+ xorg-recordproto 1.14.2 h7f98852_1002 conda-forge/linux-64 8 KB
+ xorg-renderproto 0.11.1 h7f98852_1002 conda-forge/linux-64 9 KB
+ xorg-xextproto 7.3.0 h7f98852_1002 conda-forge/linux-64 28 KB
+ xorg-xproto 7.0.31 h7f98852_1007 conda-forge/linux-64 73 KB
+ xz 5.2.5 h516909a_1 conda-forge/linux-64 343 KB
+ yambo 5.0.3 h6b7a505_0 conda-forge/linux-64 35 MB
+ yaml 0.2.5 h7f98852_2 conda-forge/linux-64 87 KB
+ yarl 1.7.2 py39hb9d737c_2 conda-forge/linux-64 132 KB
+ zeromq 4.3.4 h9c3ff4c_1 conda-forge/linux-64 351 KB
+ zipp 3.8.0 pyhd8ed1ab_0 conda-forge/noarch 12 KB
+ zlib 1.2.12 h166bdaf_1 conda-forge/linux-64 91 KB
+ zstd 1.5.2 h8a70e8d_2 conda-forge/linux-64 448 KB
Summary:
Install: 244 packages
Total download: 893 MB
──────────────────────────────────────────────────────────────────────────────────────────────────────────────
Confirm changes: [Y/n] y
Finished _openmp_mutex (00m:00s) 6 KB 40 KB/s
Finished _libgcc_mutex (00m:00s) 3 KB 17 KB/s
Finished mpi (00m:00s) 4 KB 28 KB/s
Finished pthread-stubs (00m:00s) 5 KB 25 KB/s
Finished giflib (00m:00s) 77 KB 306 KB/s
Finished ld_impl_linux-64 (00m:00s) 667 KB 2 MB/s
Finished xorg-recordproto (00m:00s) 8 KB 21 KB/s
Finished xorg-xproto (00m:00s) 73 KB 195 KB/s
Finished lerc (00m:00s) 216 KB 504 KB/s
Finished pcre (00m:00s) 253 KB 472 KB/s
Finished libgfortran5 (00m:00s) 2 MB 3 MB/s
Finished nspr (00m:00s) 233 KB 357 KB/s
Finished libudev1 (00m:00s) 109 KB 149 KB/s
Finished libnsl (00m:00s) 31 KB 41 KB/s
Finished chrpath (00m:00s) 29 KB 33 KB/s
Finished fox (00m:00s) 1 MB 883 KB/s
Finished xorg-libsm (00m:00s) 26 KB 19 KB/s
Finished openssl (00m:00s) 2 MB 1 MB/s
Finished zstd (00m:00s) 448 KB 264 KB/s
Finished tk (00m:01s) 3 MB 2 MB/s
Finished libzip (00m:00s) 97 KB 44 KB/s
Finished hdf4 (00m:00s) 950 KB 416 KB/s
Finished libblas (00m:00s) 12 KB 5 KB/s
Finished libnghttp2 (00m:00s) 808 KB 317 KB/s
Finished xcb-util (00m:00s) 20 KB 8 KB/s
Finished libtiff (00m:00s) 638 KB 220 KB/s
Finished libxkbcommon (00m:00s) 581 KB 178 KB/s
Finished libcblas (00m:00s) 12 KB 4 KB/s
Finished gettext (00m:01s) 4 MB 1 MB/s
Finished xcb-util-image (00m:00s) 24 KB 7 KB/s
Finished xorg-libxext (00m:00s) 54 KB 16 KB/s
Finished lcms2 (00m:00s) 443 KB 119 KB/s
Finished atk-1.0 (00m:00s) 560 KB 146 KB/s
Finished fftw (00m:03s) 6 MB 2 MB/s
Finished libcurl (00m:00s) 342 KB 84 KB/s
Finished dbus (00m:00s) 604 KB 147 KB/s
Finished liblapacke (00m:00s) 12 KB 3 KB/s
Finished spla (00m:00s) 130 KB 31 KB/s
Finished libglib (00m:01s) 3 MB 716 KB/s
Finished jack (00m:00s) 643 KB 142 KB/s
Finished font-ttf-inconsolata (00m:00s) 94 KB 20 KB/s
Finished tzdata (00m:00s) 121 KB 25 KB/s
Finished pulseaudio (00m:00s) 2 MB 346 KB/s
Finished harfbuzz (00m:00s) 2 MB 345 KB/s
Finished fleur (00m:04s) 9 MB 1001 KB/s
Finished siesta (00m:04s) 7 MB 828 KB/s
Finished pip (00m:00s) 2 MB 150 KB/s
Finished attrs (00m:00s) 49 KB 5 KB/s
Finished zipp (00m:00s) 12 KB 1 KB/s
Finished idna (00m:00s) 55 KB 5 KB/s
Finished libdb (00m:10s) 23 MB 2 MB/s
Finished tabulate (00m:00s) 29 KB 3 KB/s
Finished click-spinner (00m:00s) 8 KB 705 B/s
Finished async_generator (00m:00s) 18 KB 2 KB/s
Finished backports.functools_lru_cache (00m:00s) 9 KB 818 B/s
Finished pygments (00m:00s) 817 KB 74 KB/s
Finished matplotlib-inline (00m:00s) 11 KB 1010 B/s
Finished wcwidth (00m:00s) 33 KB 3 KB/s
Finished typing-extensions (00m:00s) 8 KB 756 B/s
Finished pytray (00m:00s) 24 KB 2 KB/s
Finished greenlet (00m:00s) 90 KB 8 KB/s
Finished pyzmq (00m:00s) 479 KB 41 KB/s
Finished shortuuid (00m:00s) 20 KB 2 KB/s
Finished numpy (00m:04s) 7 MB 444 KB/s
Finished importlib-metadata (00m:00s) 33 KB 2 KB/s
Finished python (00m:14s) 27 MB 1 MB/s
Finished circus (00m:00s) 270 KB 14 KB/s
Finished ipython (00m:00s) 1 MB 56 KB/s
Finished bcrypt (00m:00s) 44 KB 2 KB/s
Finished libxc (00m:17s) 31 MB 1 MB/s
Finished cif2cell (00m:00s) 2 MB 65 KB/s
Finished psycopg2-binary (00m:00s) 7 KB 248 B/s
Finished mako (00m:00s) 61 KB 2 KB/s
Finished paramiko (00m:00s) 140 KB 5 KB/s
Finished kiwipy (00m:00s) 25 KB 824 B/s
Finished libgfortran-ng (00m:00s) 23 KB 758 B/s
Finished llvm-openmp (00m:03s) 6 MB 177 KB/s
Finished xorg-libxau (00m:00s) 13 KB 396 B/s
Finished xorg-xextproto (00m:00s) 28 KB 834 B/s
Finished xorg-kbproto (00m:00s) 27 KB 806 B/s
Finished libwebp-base (00m:00s) 824 KB 24 KB/s
Finished libogg (00m:00s) 206 KB 6 KB/s
Finished yaml (00m:00s) 87 KB 3 KB/s
Finished jpeg (00m:00s) 269 KB 8 KB/s
Finished ncurses (00m:00s) 1002 KB 28 KB/s
Finished zlib (00m:00s) 91 KB 3 KB/s
Finished libxcb (00m:00s) 391 KB 11 KB/s
Finished libvorbis (00m:00s) 280 KB 8 KB/s
Finished readline (00m:00s) 291 KB 8 KB/s
Finished cp2k (00m:15s) 25 MB 693 KB/s
Finished portaudio (00m:00s) 131 KB 4 KB/s
Finished xcb-util-keysyms (00m:00s) 11 KB 320 B/s
Finished libclang (00m:00s) 127 KB 3 KB/s
Finished freetype (00m:00s) 890 KB 24 KB/s
Finished liblapack (00m:00s) 12 KB 336 B/s
Finished xorg-libxfixes (00m:00s) 18 KB 481 B/s
Finished libsndfile (00m:00s) 602 KB 16 KB/s
Finished glib-tools (00m:00s) 106 KB 3 KB/s
Finished openmpi (00m:02s) 4 MB 115 KB/s
Finished scalapack (00m:01s) 2 MB 56 KB/s
Finished curl (00m:00s) 89 KB 2 KB/s
Finished xorg-libxtst (00m:00s) 31 KB 799 B/s
Finished jmol (00m:31s) 52 MB 1 MB/s
Finished nss (00m:01s) 2 MB 54 KB/s
Finished libgd (00m:00s) 266 KB 7 KB/s
Finished pango (00m:00s) 456 KB 11 KB/s
Finished font-ttf-ubuntu (00m:01s) 2 MB 46 KB/s
Finished parso (00m:00s) 69 KB 2 KB/s
Finished backcall (00m:00s) 13 KB 329 B/s
Finished nest-asyncio (00m:00s) 9 KB 227 B/s
Finished pytz (00m:00s) 242 KB 6 KB/s
Finished typing_extensions (00m:00s) 28 KB 694 B/s
Finished pexpect (00m:00s) 47 KB 1 KB/s
Finished tqdm (00m:00s) 81 KB 2 KB/s
Finished deprecation (00m:00s) 14 KB 343 B/s
Finished tornado (00m:00s) 649 KB 15 KB/s
Finished wrapt (00m:00s) 47 KB 1 KB/s
Finished markupsafe (00m:00s) 22 KB 525 B/s
Finished graphviz (00m:02s) 3 MB 64 KB/s
Finished glib (00m:00s) 430 KB 10 KB/s
Finished cffi (00m:00s) 227 KB 5 KB/s
Finished spglib (00m:00s) 677 KB 15 KB/s
Finished cryptography (00m:01s) 2 MB 35 KB/s
Finished click-config-file (00m:00s) 9 KB 207 B/s
Finished disk-objectstore (00m:00s) 53 KB 1 KB/s
Finished aio-pika (00m:00s) 34 KB 767 B/s
Finished libgcc-ng (00m:00s) 940 KB 21 KB/s
Finished xorg-libxdmcp (00m:00s) 19 KB 418 B/s
Finished xorg-renderproto (00m:00s) 9 KB 210 B/s
Finished libsodium (00m:00s) 366 KB 8 KB/s
Finished libtool (00m:00s) 511 KB 11 KB/s
Finished expat (00m:00s) 187 KB 3 KB/s
Finished yambo (00m:22s) 35 MB 577 KB/s
Finished libopenblas (00m:06s) 10 MB 150 KB/s
Finished libcap (00m:00s) 96 KB 1 KB/s
Finished libxml2 (00m:00s) 770 KB 11 KB/s
Finished xcb-util-renderutil (00m:00s) 15 KB 219 B/s
Finished libllvm14 (00m:24s) 35 MB 507 KB/s
Finished spfft (00m:00s) 155 KB 2 KB/s
Finished xorg-libxt (00m:00s) 375 KB 5 KB/s
Finished gts (00m:00s) 411 KB 6 KB/s
Finished libcups (00m:02s) 5 MB 62 KB/s
Finished openblas (00m:06s) 11 MB 147 KB/s
Finished wannier90 (00m:00s) 787 KB 10 KB/s
Finished font-ttf-dejavu-sans-mono (00m:00s) 388 KB 5 KB/s
Finished fonts-conda-ecosystem (00m:00s) 4 KB 48 B/s
Finished backports (00m:00s) 4 KB 46 B/s
Finished traitlets (00m:00s) 85 KB 1 KB/s
Finished colorama (00m:00s) 18 KB 241 B/s
Finished qt-main (00m:32s) 61 MB 822 KB/s
Finished six (00m:00s) 14 KB 185 B/s
Finished packaging (00m:00s) 36 KB 472 B/s
Finished prompt-toolkit (00m:00s) 254 KB 3 KB/s
Finished multidict (00m:00s) 51 KB 679 B/s
Finished pyyaml (00m:00s) 185 KB 2 KB/s
Finished jedi (00m:00s) 999 KB 13 KB/s
Finished gstreamer (00m:01s) 2 MB 26 KB/s
Finished librsvg (00m:04s) 6 MB 82 KB/s
Finished pgsu (00m:00s) 12 KB 153 B/s
Finished alembic (00m:00s) 137 KB 2 KB/s
Finished gst-plugins-base (00m:01s) 3 MB 35 KB/s
Finished libuuid (00m:00s) 28 KB 348 B/s
Finished libzlib (00m:00s) 63 KB 794 B/s
Finished libdeflate (00m:00s) 78 KB 983 B/s
Finished attr (00m:00s) 69 KB 867 B/s
Finished zeromq (00m:00s) 351 KB 4 KB/s
Finished mysql-common (00m:01s) 2 MB 23 KB/s
Finished xorg-libx11 (00m:00s) 941 KB 11 KB/s
Finished libwebp (00m:00s) 85 KB 1 KB/s
Finished fontconfig (00m:00s) 305 KB 4 KB/s
Finished nwchem (01m:08s) 128 MB 2 MB/s
Finished mysql-libs (00m:01s) 2 MB 23 KB/s
Finished font-ttf-source-code-pro (00m:00s) 684 KB 8 KB/s
Finished setuptools (00m:00s) 1 MB 16 KB/s
Finished ptyprocess (00m:00s) 16 KB 191 B/s
Finished pyparsing (00m:00s) 79 KB 939 B/s
Finished pamqp (00m:00s) 26 KB 308 B/s
Finished upf_to_json (00m:00s) 11 KB 126 B/s
Finished hdf5 (00m:02s) 3 MB 39 KB/s
Finished psutil (00m:00s) 348 KB 4 KB/s
Finished psycopg2 (00m:00s) 544 KB 6 KB/s
Finished jinja2 (00m:00s) 99 KB 1 KB/s
Finished plumpy (00m:00s) 115 KB 1 KB/s
Finished fribidi (00m:00s) 112 KB 1 KB/s
Finished libopus (00m:00s) 255 KB 3 KB/s
Finished libffi (00m:00s) 57 KB 663 B/s
Finished pynacl (00m:00s) 1 MB 15 KB/s
Finished xcb-util-wm (00m:00s) 55 KB 633 B/s
Finished icu (00m:09s) 14 MB 153 KB/s
Finished libxsmm (00m:03s) 5 MB 55 KB/s
Finished libpq (00m:01s) 3 MB 32 KB/s
Finished pycparser (00m:00s) 100 KB 1 KB/s
Finished archive-path (00m:00s) 18 KB 196 B/s
Finished pyrsistent (00m:00s) 92 KB 1008 B/s
Finished click (00m:00s) 146 KB 2 KB/s
Finished cairo (00m:00s) 2 MB 17 KB/s
Finished aiormq (00m:00s) 24 KB 267 B/s
Finished xorg-libice (00m:00s) 58 KB 633 B/s
Finished libnetcdf (00m:01s) 1 MB 16 KB/s
Finished xorg-fixesproto (00m:00s) 9 KB 97 B/s
Finished pixman (00m:00s) 627 KB 7 KB/s
Finished openjdk (01m:28s) 174 MB 2 MB/s
Finished libclang13 (00m:07s) 11 MB 115 KB/s
Finished fonts-conda-forge (00m:00s) 4 KB 43 B/s
Finished decorator (00m:00s) 12 KB 127 B/s
Finished configobj (00m:00s) 31 KB 339 B/s
Finished sqlite (00m:01s) 2 MB 17 KB/s
Finished jsonschema (00m:00s) 45 KB 482 B/s
Finished xorg-inputproto (00m:00s) 19 KB 205 B/s
Finished libpng (00m:00s) 306 KB 3 KB/s
Finished xorg-libxrender (00m:00s) 32 KB 343 B/s
Finished gsl (00m:01s) 3 MB 34 KB/s
Finished sirius (00m:02s) 3 MB 37 KB/s
Finished python-graphviz (00m:00s) 35 KB 372 B/s
Finished pycifrw (00m:00s) 205 KB 2 KB/s
Finished aiida-core (00m:00s) 692 KB 7 KB/s
Finished alsa-lib (00m:00s) 578 KB 6 KB/s
Finished wheel (00m:00s) 31 KB 331 B/s
Finished gdk-pixbuf (00m:00s) 595 KB 6 KB/s
Finished sqlalchemy (00m:01s) 2 MB 25 KB/s
Finished yarl (00m:00s) 132 KB 1 KB/s
Finished netcdf-fortran (00m:00s) 1 MB 13 KB/s
Finished xz (00m:00s) 343 KB 4 KB/s
Finished pickleshare (00m:00s) 13 KB 137 B/s
Finished importlib_resources (00m:00s) 22 KB 232 B/s
Finished xorg-libxi (00m:00s) 46 KB 487 B/s
Finished graphite2 (00m:00s) 102 KB 1 KB/s
Finished libflac (00m:00s) 474 KB 5 KB/s
Finished libevent (00m:00s) 1 MB 12 KB/s
Finished gnuplot (00m:00s) 1 MB 12 KB/s
Finished gtk2 (00m:03s) 7 MB 76 KB/s
Finished qe (00m:25s) 91 MB 920 KB/s
Downloading [====================================================================================] (04m:09s) 8.83 MB/s
Extracting [====================================================================================] (04m:09s) 232 / 232
Preparing transaction: done
Verifying transaction: done
Executing transaction: /
For Linux 64, Open MPI is built with CUDA awareness but this support is disabled by default.
To enable it, please set the environment variable OMPI_MCA_opal_cuda_support=true before
launching your MPI processes. Equivalently, you can set the MCA parameter in the command line:
mpiexec --mca opal_cuda_support 1 ...
In addition, the UCX support is also built but disabled by default.
To enable it, first install UCX (conda install -c conda-forge ucx). Then, set the environment
variables OMPI_MCA_pml="ucx" OMPI_MCA_osc="ucx" before launching your MPI processes.
Equivalently, you can set the MCA parameters in the command line:
mpiexec --mca pml ucx --mca osc ucx ...
Note that you might also need to set UCX_MEMTYPE_CACHE=n for CUDA awareness via UCX.
Please consult UCX's documentation for detail.
-
/
Before starting to use nwchem please deactivate and activate your environment again.
This will correctly populate the NWCHEM_BASIS_LIBRARY and NWCHEM_NWPW_LIBRARY environment variables.
For a more extensive configuration, copy the /opt/conda/envs/qmobile/etc/default.nwchemrc file to ~/.nwchemrc.
-
done
abinit still cannot be installed, in part for a clash between libxc requirements in abinit (<5) and cp2k (>=5.1)
but then also after cp2k is removed, there are still issues with libgfortran
then there is also the issue that abinit uses a different mpi: https://github.com/conda-forge/abinit-feedstock/issues/32
Installing simulation codes via conda (from the conda-forge channel) looks like a very promising way forward (keywords: dependency management, multi-platform support, multi-language support, automated build system, community size).
If conda-forge is widely adopted as a way of installing simulation codes in the computational materials science community (which seems likely to me; has already happened in other disciplines), switching to conda-forge for installing roles would reduce time spent on the details of ansible roles (or spend it on the conda build setup, where it benefits many more people).
There are currently ~12k packages on conda-forge (many, but not all, of scientific origin). In terms of MaX codes, I find:
One point worth mentioning may be that there isn't just a "present / not present", but codes that are present can be present at different levels of sophistication, depending on whether they are built with all bells and whistles (e.g. in the case of cp2k: openmp, mpi, libxc, libxsmm, libint, sirius, ...) or just the minimalist version. That's where having a member of the code development team on board can have a big impact.
Furthermore, I noticed that all MaX libraries seem to be missing (less relevant for Quantum Mobile) chess laxlib / fftxlib sirius dbcsr cosma spfft