I have tested this on ESS/VISA using Ubuntu 22.04.5. The output from installation is given below. I have also tried other versions of Python.
It does work if I install MCR manually, but it would be neat if I didn't have to.
Note: Use 'silx' command for silx tools
(base) henrikjacobsen3:~$ conda create --name pace_env python=3.11
Channels:
- conda-forge
Platform: linux-64
Collecting package metadata (repodata.json): done
Solving environment: done
==> WARNING: A newer version of conda exists. <==
current version: 24.11.3
latest version: 25.3.1
Please update conda by running
$ conda update -n base -c conda-forge conda
## Package Plan ##
environment location: /home/henrikjacobsen3/.conda/envs/pace_env
added / updated specs:
- python=3.11
The following packages will be downloaded:
package | build
---------------------------|-----------------
_libgcc_mutex-0.1 | conda_forge 3 KB conda-forge
_openmp_mutex-4.5 | 2_gnu 23 KB conda-forge
ld_impl_linux-64-2.43 | h712a8e2_4 656 KB conda-forge
libexpat-2.7.0 | h5888daf_0 73 KB conda-forge
libffi-3.4.6 | h2dba641_1 56 KB conda-forge
libgcc-ng-14.2.0 | h69a702a_2 52 KB conda-forge
liblzma-5.8.1 | hb9d3cd8_0 110 KB conda-forge
python-3.11.11 |h9e4cc4f_2_cpython 29.2 MB conda-forge
setuptools-78.1.0 | pyhff2d567_0 768 KB conda-forge
------------------------------------------------------------
Total: 30.9 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_gnu
bzip2 conda-forge/linux-64::bzip2-1.0.8-h4bc722e_7
ca-certificates conda-forge/linux-64::ca-certificates-2025.1.31-hbcca054_0
ld_impl_linux-64 conda-forge/linux-64::ld_impl_linux-64-2.43-h712a8e2_4
libexpat conda-forge/linux-64::libexpat-2.7.0-h5888daf_0
libffi conda-forge/linux-64::libffi-3.4.6-h2dba641_1
libgcc conda-forge/linux-64::libgcc-14.2.0-h767d61c_2
libgcc-ng conda-forge/linux-64::libgcc-ng-14.2.0-h69a702a_2
libgomp conda-forge/linux-64::libgomp-14.2.0-h767d61c_2
liblzma conda-forge/linux-64::liblzma-5.8.1-hb9d3cd8_0
libnsl conda-forge/linux-64::libnsl-2.0.1-hd590300_0
libsqlite conda-forge/linux-64::libsqlite-3.49.1-hee588c1_2
libuuid conda-forge/linux-64::libuuid-2.38.1-h0b41bf4_0
libxcrypt conda-forge/linux-64::libxcrypt-4.4.36-hd590300_1
libzlib conda-forge/linux-64::libzlib-1.3.1-hb9d3cd8_2
ncurses conda-forge/linux-64::ncurses-6.5-h2d0b736_3
openssl conda-forge/linux-64::openssl-3.4.1-h7b32b05_0
pip conda-forge/noarch::pip-25.0.1-pyh8b19718_0
python conda-forge/linux-64::python-3.11.11-h9e4cc4f_2_cpython
readline conda-forge/linux-64::readline-8.2-h8c095d6_2
setuptools conda-forge/noarch::setuptools-78.1.0-pyhff2d567_0
tk conda-forge/linux-64::tk-8.6.13-noxft_h4845f30_101
tzdata conda-forge/noarch::tzdata-2025b-h78e105d_0
wheel conda-forge/noarch::wheel-0.45.1-pyhd8ed1ab_1
Proceed ([y]/n)? y
Downloading and Extracting Packages:
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
#
# To activate this environment, use
#
# $ conda activate pace_env
#
# To deactivate an active environment, use
#
# $ conda deactivate
(base) henrikjacobsen3:~$ conda activate pace_env
(pace_env) henrikjacobsen3:~$ pip install pace_neutrons
Collecting pace_neutrons
Downloading pace_neutrons-0.4.0-py2.py3-none-any.whl.metadata (4.1 kB)
Collecting six>=1.12.0 (from pace_neutrons)
Downloading six-1.17.0-py2.py3-none-any.whl.metadata (1.7 kB)
Collecting numpy>=1.7.1 (from pace_neutrons)
Downloading numpy-2.2.4-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (62 kB)
Collecting appdirs>=1.4.4 (from pace_neutrons)
Downloading appdirs-1.4.4-py2.py3-none-any.whl.metadata (9.0 kB)
Collecting ipython>=3.2.1 (from pace_neutrons)
Downloading ipython-9.1.0-py3-none-any.whl.metadata (4.4 kB)
Collecting requests (from pace_neutrons)
Downloading requests-2.32.3-py3-none-any.whl.metadata (4.6 kB)
Collecting psutil>=0.6.0 (from pace_neutrons)
Downloading psutil-7.0.0-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (22 kB)
Collecting matplotlib>=2.0.0 (from pace_neutrons)
Downloading matplotlib-3.10.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (11 kB)
Collecting euphonic>=1.3.1 (from euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading euphonic-1.4.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.6 kB)
Collecting libpymcr>=0.2.0 (from pace_neutrons)
Downloading libpymcr-0.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.5 kB)
Collecting packaging (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading packaging-24.2-py3-none-any.whl.metadata (3.2 kB)
Collecting scipy>=1.10 (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading scipy-1.15.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB)
Collecting seekpath>=1.1.0 (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading seekpath-2.1.0-py2.py3-none-any.whl.metadata (4.7 kB)
Collecting spglib>=1.9.4 (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading spglib-2.6.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (4.2 kB)
Collecting pint>=0.22 (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading Pint-0.24.4-py3-none-any.whl.metadata (8.5 kB)
Collecting threadpoolctl>=3.0.0 (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading threadpoolctl-3.6.0-py3-none-any.whl.metadata (13 kB)
Collecting toolz>=0.12.1 (from euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading toolz-1.0.0-py3-none-any.whl.metadata (5.1 kB)
Collecting h5py>=3.6.0 (from euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading h5py-3.13.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.5 kB)
Collecting PyYAML>=6.0 (from euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading PyYAML-6.0.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.1 kB)
Collecting decorator (from ipython>=3.2.1->pace_neutrons)
Downloading decorator-5.2.1-py3-none-any.whl.metadata (3.9 kB)
Collecting ipython-pygments-lexers (from ipython>=3.2.1->pace_neutrons)
Downloading ipython_pygments_lexers-1.1.1-py3-none-any.whl.metadata (1.1 kB)
Collecting jedi>=0.16 (from ipython>=3.2.1->pace_neutrons)
Downloading jedi-0.19.2-py2.py3-none-any.whl.metadata (22 kB)
Collecting matplotlib-inline (from ipython>=3.2.1->pace_neutrons)
Downloading matplotlib_inline-0.1.7-py3-none-any.whl.metadata (3.9 kB)
Collecting pexpect>4.3 (from ipython>=3.2.1->pace_neutrons)
Downloading pexpect-4.9.0-py2.py3-none-any.whl.metadata (2.5 kB)
Collecting prompt_toolkit<3.1.0,>=3.0.41 (from ipython>=3.2.1->pace_neutrons)
Downloading prompt_toolkit-3.0.50-py3-none-any.whl.metadata (6.6 kB)
Collecting pygments>=2.4.0 (from ipython>=3.2.1->pace_neutrons)
Downloading pygments-2.19.1-py3-none-any.whl.metadata (2.5 kB)
Collecting stack_data (from ipython>=3.2.1->pace_neutrons)
Downloading stack_data-0.6.3-py3-none-any.whl.metadata (18 kB)
Collecting traitlets>=5.13.0 (from ipython>=3.2.1->pace_neutrons)
Downloading traitlets-5.14.3-py3-none-any.whl.metadata (10 kB)
Collecting typing_extensions>=4.6 (from ipython>=3.2.1->pace_neutrons)
Downloading typing_extensions-4.13.1-py3-none-any.whl.metadata (3.0 kB)
Collecting contourpy>=1.0.1 (from matplotlib>=2.0.0->pace_neutrons)
Downloading contourpy-1.3.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (5.4 kB)
Collecting cycler>=0.10 (from matplotlib>=2.0.0->pace_neutrons)
Downloading cycler-0.12.1-py3-none-any.whl.metadata (3.8 kB)
Collecting fonttools>=4.22.0 (from matplotlib>=2.0.0->pace_neutrons)
Downloading fonttools-4.57.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (102 kB)
Collecting kiwisolver>=1.3.1 (from matplotlib>=2.0.0->pace_neutrons)
Downloading kiwisolver-1.4.8-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (6.2 kB)
Collecting pillow>=8 (from matplotlib>=2.0.0->pace_neutrons)
Downloading pillow-11.1.0-cp311-cp311-manylinux_2_28_x86_64.whl.metadata (9.1 kB)
Collecting pyparsing>=2.3.1 (from matplotlib>=2.0.0->pace_neutrons)
Downloading pyparsing-3.2.3-py3-none-any.whl.metadata (5.0 kB)
Collecting python-dateutil>=2.7 (from matplotlib>=2.0.0->pace_neutrons)
Downloading python_dateutil-2.9.0.post0-py2.py3-none-any.whl.metadata (8.4 kB)
Collecting charset-normalizer<4,>=2 (from requests->pace_neutrons)
Downloading charset_normalizer-3.4.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (35 kB)
Collecting idna<4,>=2.5 (from requests->pace_neutrons)
Downloading idna-3.10-py3-none-any.whl.metadata (10 kB)
Collecting urllib3<3,>=1.21.1 (from requests->pace_neutrons)
Downloading urllib3-2.3.0-py3-none-any.whl.metadata (6.5 kB)
Collecting certifi>=2017.4.17 (from requests->pace_neutrons)
Downloading certifi-2025.1.31-py3-none-any.whl.metadata (2.5 kB)
Collecting parso<0.9.0,>=0.8.4 (from jedi>=0.16->ipython>=3.2.1->pace_neutrons)
Downloading parso-0.8.4-py2.py3-none-any.whl.metadata (7.7 kB)
Collecting ptyprocess>=0.5 (from pexpect>4.3->ipython>=3.2.1->pace_neutrons)
Downloading ptyprocess-0.7.0-py2.py3-none-any.whl.metadata (1.3 kB)
Collecting platformdirs>=2.1.0 (from pint>=0.22->euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading platformdirs-4.3.7-py3-none-any.whl.metadata (11 kB)
Collecting flexcache>=0.3 (from pint>=0.22->euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading flexcache-0.3-py3-none-any.whl.metadata (7.0 kB)
Collecting flexparser>=0.4 (from pint>=0.22->euphonic>=1.3.1->euphonic[phonopy_reader]>=1.3.1->pace_neutrons)
Downloading flexparser-0.4-py3-none-any.whl.metadata (18 kB)
Collecting wcwidth (from prompt_toolkit<3.1.0,>=3.0.41->ipython>=3.2.1->pace_neutrons)
Downloading wcwidth-0.2.13-py2.py3-none-any.whl.metadata (14 kB)
Collecting executing>=1.2.0 (from stack_data->ipython>=3.2.1->pace_neutrons)
Downloading executing-2.2.0-py2.py3-none-any.whl.metadata (8.9 kB)
Collecting asttokens>=2.1.0 (from stack_data->ipython>=3.2.1->pace_neutrons)
Downloading asttokens-3.0.0-py3-none-any.whl.metadata (4.7 kB)
Collecting pure-eval (from stack_data->ipython>=3.2.1->pace_neutrons)
Downloading pure_eval-0.2.3-py3-none-any.whl.metadata (6.3 kB)
Downloading pace_neutrons-0.4.0-py2.py3-none-any.whl (95.9 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 95.9/95.9 MB 96.3 MB/s eta 0:00:00
Downloading appdirs-1.4.4-py2.py3-none-any.whl (9.6 kB)
Downloading euphonic-1.4.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (239 kB)
Downloading ipython-9.1.0-py3-none-any.whl (604 kB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 604.1/604.1 kB 5.8 MB/s eta 0:00:00
Downloading libpymcr-0.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (279 kB)
Downloading matplotlib-3.10.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (8.6 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 8.6/8.6 MB 29.3 MB/s eta 0:00:00
Downloading numpy-2.2.4-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (16.4 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 16.4/16.4 MB 53.7 MB/s eta 0:00:00
Downloading psutil-7.0.0-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (277 kB)
Downloading six-1.17.0-py2.py3-none-any.whl (11 kB)
Downloading requests-2.32.3-py3-none-any.whl (64 kB)
Downloading certifi-2025.1.31-py3-none-any.whl (166 kB)
Downloading charset_normalizer-3.4.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (143 kB)
Downloading contourpy-1.3.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (326 kB)
Downloading cycler-0.12.1-py3-none-any.whl (8.3 kB)
Downloading fonttools-4.57.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.9 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.9/4.9 MB 58.6 MB/s eta 0:00:00
Downloading h5py-3.13.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.5 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.5/4.5 MB 20.5 MB/s eta 0:00:00
Downloading idna-3.10-py3-none-any.whl (70 kB)
Downloading jedi-0.19.2-py2.py3-none-any.whl (1.6 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.6/1.6 MB 18.5 MB/s eta 0:00:00
Downloading kiwisolver-1.4.8-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.4 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.4/1.4 MB 11.9 MB/s eta 0:00:00
Downloading packaging-24.2-py3-none-any.whl (65 kB)
Downloading pexpect-4.9.0-py2.py3-none-any.whl (63 kB)
Downloading pillow-11.1.0-cp311-cp311-manylinux_2_28_x86_64.whl (4.5 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.5/4.5 MB 49.9 MB/s eta 0:00:00
Downloading Pint-0.24.4-py3-none-any.whl (302 kB)
Downloading prompt_toolkit-3.0.50-py3-none-any.whl (387 kB)
Downloading pygments-2.19.1-py3-none-any.whl (1.2 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.2/1.2 MB 14.1 MB/s eta 0:00:00
Downloading pyparsing-3.2.3-py3-none-any.whl (111 kB)
Downloading python_dateutil-2.9.0.post0-py2.py3-none-any.whl (229 kB)
Downloading PyYAML-6.0.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (762 kB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 763.0/763.0 kB 8.4 MB/s eta 0:00:00
Downloading scipy-1.15.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (37.6 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 37.6/37.6 MB 85.4 MB/s eta 0:00:00
Downloading seekpath-2.1.0-py2.py3-none-any.whl (77 kB)
Downloading spglib-2.6.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (809 kB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 809.0/809.0 kB 6.0 MB/s eta 0:00:00
Downloading threadpoolctl-3.6.0-py3-none-any.whl (18 kB)
Downloading toolz-1.0.0-py3-none-any.whl (56 kB)
Downloading traitlets-5.14.3-py3-none-any.whl (85 kB)
Downloading typing_extensions-4.13.1-py3-none-any.whl (45 kB)
Downloading urllib3-2.3.0-py3-none-any.whl (128 kB)
Downloading decorator-5.2.1-py3-none-any.whl (9.2 kB)
Downloading ipython_pygments_lexers-1.1.1-py3-none-any.whl (8.1 kB)
Downloading matplotlib_inline-0.1.7-py3-none-any.whl (9.9 kB)
Downloading stack_data-0.6.3-py3-none-any.whl (24 kB)
Downloading asttokens-3.0.0-py3-none-any.whl (26 kB)
Downloading executing-2.2.0-py2.py3-none-any.whl (26 kB)
Downloading flexcache-0.3-py3-none-any.whl (13 kB)
Downloading flexparser-0.4-py3-none-any.whl (27 kB)
Downloading parso-0.8.4-py2.py3-none-any.whl (103 kB)
Downloading platformdirs-4.3.7-py3-none-any.whl (18 kB)
Downloading ptyprocess-0.7.0-py2.py3-none-any.whl (13 kB)
Downloading pure_eval-0.2.3-py3-none-any.whl (11 kB)
Downloading wcwidth-0.2.13-py2.py3-none-any.whl (34 kB)
Installing collected packages: wcwidth, pure-eval, ptyprocess, appdirs, urllib3, typing_extensions, traitlets, toolz, threadpoolctl, six, PyYAML, pyparsing, pygments, psutil, prompt_toolkit, platformdirs, pillow, pexpect, parso, packaging, numpy, kiwisolver, idna, fonttools, executing, decorator, cycler, charset-normalizer, certifi, asttokens, stack_data, spglib, scipy, requests, python-dateutil, matplotlib-inline, libpymcr, jedi, ipython-pygments-lexers, h5py, flexparser, flexcache, contourpy, seekpath, pint, matplotlib, ipython, euphonic, pace_neutrons
Successfully installed PyYAML-6.0.2 appdirs-1.4.4 asttokens-3.0.0 certifi-2025.1.31 charset-normalizer-3.4.1 contourpy-1.3.1 cycler-0.12.1 decorator-5.2.1 euphonic-1.4.2 executing-2.2.0 flexcache-0.3 flexparser-0.4 fonttools-4.57.0 h5py-3.13.0 idna-3.10 ipython-9.1.0 ipython-pygments-lexers-1.1.1 jedi-0.19.2 kiwisolver-1.4.8 libpymcr-0.2.1 matplotlib-3.10.1 matplotlib-inline-0.1.7 numpy-2.2.4 pace_neutrons-0.4.0 packaging-24.2 parso-0.8.4 pexpect-4.9.0 pillow-11.1.0 pint-0.24.4 platformdirs-4.3.7 prompt_toolkit-3.0.50 psutil-7.0.0 ptyprocess-0.7.0 pure-eval-0.2.3 pygments-2.19.1 pyparsing-3.2.3 python-dateutil-2.9.0.post0 requests-2.32.3 scipy-1.15.2 seekpath-2.1.0 six-1.17.0 spglib-2.6.0 stack_data-0.6.3 threadpoolctl-3.6.0 toolz-1.0.0 traitlets-5.14.3 typing_extensions-4.13.1 urllib3-2.3.0 wcwidth-0.2.13
(pace_env) henrikjacobsen3:~$ pace_neutrons
Traceback (most recent call last):
File "/home/henrikjacobsen3/.conda/envs/pace_env/bin/pace_neutrons", line 8, in <module>
sys.exit(main())
^^^^^^
File "/home/henrikjacobsen3/.conda/envs/pace_env/lib/python3.11/site-packages/pace_neutrons_cli/cli.py", line 53, in main
set_env()
File "/home/henrikjacobsen3/.conda/envs/pace_env/lib/python3.11/site-packages/pace_neutrons_cli/utils.py", line 46, in set_env
mlPath, mlver = get_mlpath()
^^^^^^^^^^^^
File "/home/henrikjacobsen3/.conda/envs/pace_env/lib/python3.11/site-packages/pace_neutrons_cli/utils.py", line 35, in get_mlpath
if mlPath is None:
^^^^^^
UnboundLocalError: cannot access local variable 'mlPath' where it is not associated with a value
I have tested this on ESS/VISA using Ubuntu 22.04.5. The output from installation is given below. I have also tried other versions of Python.
It does work if I install MCR manually, but it would be neat if I didn't have to.