mctools/ncrystal issues and pull requests

#204 - cif2ncmat should support mmcif format

Issue - State: open - Opened by tkittel 15 days ago - 1 comment
Labels: enhancement, python, data library

#202 - Make usage of matplotlib consistent and more robust throughout python API

Issue - State: open - Opened by tkittel about 2 months ago - 2 comments
Labels: enhancement, python, Windows, cmdline tools

#201 - Migrate Python scripts to modules and install via entry points

Issue - State: open - Opened by tkittel 2 months ago
Labels: enhancement, python, Windows

#200 - Support primary extinction (Sabine model)

Issue - State: open - Opened by tkittel 2 months ago - 1 comment
Labels: enhancement, algorithms

#199 - Rename PCBragg to PowderBragg

Issue - State: open - Opened by tkittel 2 months ago
Labels: bug

#198 - Support anisotropic Uiso

Issue - State: open - Opened by tkittel 2 months ago
Labels: enhancement, algorithms

#197 - Test cross section curves w.r.t. references.

Issue - State: open - Opened by tkittel 2 months ago - 1 comment
Labels: enhancement, tests

#193 - Dynamic Plugin mechanism seems to give problems on osx

Issue - State: open - Opened by tkittel 3 months ago - 1 comment
Labels: bug, plugins

#191 - CI of notebooks green despite failure

Issue - State: open - Opened by tkittel 3 months ago
Labels: bug, tests

#190 - CMake warning when compiling plugins in google colab

Issue - State: open - Opened by tkittel 3 months ago
Labels: bug, plugins, deployment

#189 - disable building wheels for pypy, cpython 3.6 and 3.7

Pull Request - State: closed - Opened by MilanKlausz 3 months ago - 1 comment

#188 - Fix PhononDOSAnalyser

Pull Request - State: closed - Opened by marquezj 3 months ago - 1 comment

#187 - Bug in PhononDOSAnalyser

Issue - State: closed - Opened by marquezj 3 months ago - 2 comments
Labels: bug

#186 - Versioned shared libraries installed by the Python package aren't shared links, but copies of each other

Issue - State: open - Opened by yurivict 3 months ago - 6 comments
Labels: bug, noturgent, deployment, feedback required

#185 - np.asfarray error due to numpy 2.0.0

Issue - State: closed - Opened by MilanKlausz 5 months ago - 2 comments
Labels: bug, python

#184 - endf2ncmat could use endf-parserpy

Issue - State: open - Opened by marquezj 6 months ago
Labels: enhancement, python, cmdline tools

#183 - ncmat2endf script

Issue - State: open - Opened by marquezj 6 months ago - 1 comment
Labels: enhancement, python, cmdline tools

#182 - Density bug in multiphase-materials with both density and scatter keywords

Issue - State: closed - Opened by tkittel 6 months ago - 7 comments
Labels: bug, matcfg

#181 - vdos2ncmat should have a nicer error in case of missing numpy

Issue - State: open - Opened by tkittel 6 months ago
Labels: bug, cmdline tools

#179 - Maximum beta is not Emax/kT when exporting S(a,b) from Info object

Issue - State: closed - Opened by marquezj 7 months ago
Labels: noturgent, algorithms

#177 - AtomDB as an external file

Issue - State: open - Opened by marquezj 7 months ago - 7 comments
Labels: enhancement, data library, feedback required, matcfg

#176 - High energy limit should be linear combination of be the free atom cross section of isotopes

Issue - State: open - Opened by marquezj 7 months ago - 5 comments
Labels: bug, algorithms

#175 - Add optional process support for biased sampling (for focus, point detectors, etc).

Issue - State: open - Opened by tkittel 7 months ago - 2 comments
Labels: enhancement, algorithms

#174 - Provide analyseVDOS() for DI_VDOSDebye objects

Issue - State: closed - Opened by marquezj 7 months ago - 5 comments
Labels: enhancement

#173 - Add ABI complience checker

Issue - State: open - Opened by tkittel 8 months ago - 1 comment
Labels: enhancement

#172 - added importlib_metadata as build requirement

Pull Request - State: closed - Opened by MilanKlausz 8 months ago - 1 comment

#171 - PG-mode for beryllium exposes numerical integration issue

Issue - State: closed - Opened by tkittel 8 months ago - 4 comments
Labels: bug, algorithms

#170 - SAB table format description

Issue - State: closed - Opened by dddijulio 8 months ago - 9 comments
Labels: enhancement, documentation

#169 - Compile with -fno-math-errno

Issue - State: closed - Opened by tkittel 8 months ago - 3 comments
Labels: enhancement, deployment, algorithms

#168 - Create new dedicated data-library website

Issue - State: open - Opened by tkittel 9 months ago - 2 comments
Labels: enhancement

#167 - Spurious failure in some dos-expansion related unit tests

Issue - State: open - Opened by tkittel 9 months ago - 1 comment
Labels: bug, tests

#166 - manylinux_2_28 pypi pkgs missing

Issue - State: closed - Opened by tkittel 9 months ago - 9 comments
Labels: bug, deployment

#165 - cppcheck issues

Issue - State: closed - Opened by tkittel 9 months ago - 1 comment
Labels: bug

#164 - return information from hklList in a python structure

Issue - State: closed - Opened by soerenschmidts 10 months ago - 5 comments
Labels: enhancement, python

#163 - update notebooks

Issue - State: closed - Opened by tkittel 10 months ago - 1 comment
Labels: bug, invalid

#162 - Provide B4C and Gd2O3 for completeness.

Issue - State: open - Opened by tkittel 10 months ago - 2 comments
Labels: enhancement

#161 - Need out of the box solutions for steel

Issue - State: open - Opened by tkittel 10 months ago - 1 comment
Labels: enhancement

#160 - Material with large atom numbers will result in error when using the default d-spacing 0.2 Angstrom

Issue - State: closed - Opened by XuShuqi7 11 months ago - 7 comments
Labels: enhancement, documentation, algorithms

#159 - Need periodic systematic check against upstream databases

Issue - State: open - Opened by tkittel 11 months ago
Labels: enhancement, noturgent

#158 - Bump actions/setup-python from 4 to 5

Pull Request - State: closed - Opened by tkittel 12 months ago

#157 - Bump actions/setup-python from 4 to 5

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#156 - Support dir2=auto

Issue - State: open - Opened by tkittel about 1 year ago
Labels: enhancement, matcfg

#154 - Support windows

Issue - State: open - Opened by tkittel about 1 year ago - 1 comment
Labels: enhancement, Windows

#153 - Explicitly forbid # and $ in cfg-strings

Issue - State: closed - Opened by tkittel about 1 year ago - 2 comments
Labels: enhancement

#152 - Consider a more clean split between Python and non-Python parts of an NCrystal installation.

Issue - State: open - Opened by tkittel about 1 year ago - 1 comment
Labels: enhancement

#151 - The python extension installs the C++ library

Issue - State: closed - Opened by yurivict about 1 year ago - 11 comments
Labels: enhancement, noturgent, deployment, feedback required

#150 - Several shell scripts are installed into $PREFIX

Issue - State: closed - Opened by yurivict about 1 year ago - 5 comments
Labels: bug, deployment

#149 - Update constants for NIST/CODATA 2022

Issue - State: open - Opened by tkittel about 1 year ago - 1 comment
Labels: enhancement

#147 - Support energy-dependent atom data

Issue - State: open - Opened by tkittel about 1 year ago - 5 comments
Labels: enhancement, noturgent, algorithms

#146 - Support for intel compilers

Issue - State: closed - Opened by KBGrammer about 1 year ago - 21 comments
Labels: enhancement, deployment

#145 - Make natural abundances available

Issue - State: open - Opened by tkittel about 1 year ago
Labels: enhancement, algorithms

#143 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by tkittel about 1 year ago

#142 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#140 - conda-forge ncrystal packages should not depend on python version

Issue - State: open - Opened by tkittel over 1 year ago - 2 comments
Labels: bug

#139 - Consider CITATION.cff

Issue - State: open - Opened by tkittel over 1 year ago
Labels: enhancement, documentation

#138 - Setup systematic testing with ruff

Issue - State: open - Opened by tkittel over 1 year ago
Labels: enhancement, python, tests

#135 - fix run-name bug when deploying to testpypi

Pull Request - State: closed - Opened by MilanKlausz over 1 year ago

#134 - Update documentation for new pythonic installation mechanism

Issue - State: closed - Opened by tkittel over 1 year ago - 3 comments
Labels: bug, python, documentation

#133 - add pypi workflow

Pull Request - State: closed - Opened by MilanKlausz over 1 year ago

#129 - Write ENDF format

Issue - State: open - Opened by dddijulio over 1 year ago - 12 comments
Labels: enhancement, noturgent, cmdline tools

#128 - Inconsistent structure formula loaded from CIF

Issue - State: closed - Opened by nicriz over 1 year ago - 3 comments
Labels: bug, python

#127 - Nicer structure in ncrystal_python

Issue - State: closed - Opened by tkittel over 1 year ago - 3 comments
Labels: enhancement, python

#126 - Add setup-ncrystal.sh instead of setup.sh

Issue - State: closed - Opened by tkittel over 1 year ago - 2 comments
Labels: enhancement, deployment

#125 - gcc12 compilation issues prevent conda deployment

Issue - State: closed - Opened by tkittel over 1 year ago - 2 comments
Labels: bug, deployment, tests

#124 - Labels and elements in NCMATComposer objects from CIF

Issue - State: open - Opened by marquezj over 1 year ago - 1 comment
Labels: enhancement, python, documentation

#123 - Some images not rendering on datalib page for v3.6.0

Issue - State: closed - Opened by tkittel over 1 year ago - 3 comments
Labels: bug, documentation, data library

#122 - NCrystal binary lib should not use std::cout directly when used from python

Issue - State: closed - Opened by tkittel over 1 year ago - 3 comments
Labels: bug, enhancement, noturgent, python

#121 - conda builds fail due to obsolete oninedb2ncmat

Issue - State: closed - Opened by tkittel over 1 year ago - 1 comment
Labels: bug, deployment, tests

#120 - Constants in the new release

Issue - State: closed - Opened by marquezj over 1 year ago - 6 comments
Labels: bug, python, cmdline tools

#119 - The unofficial vdos2sab exclude flag not reflected in python interface

Issue - State: open - Opened by tkittel over 1 year ago
Labels: bug, noturgent

#118 - ncrystal 3.5.1 installation problem on MacOS (M1)

Issue - State: closed - Opened by riwa73 over 1 year ago - 3 comments
Labels: bug

#117 - Support s(q,w) format and not just s(alpha,beta)

Issue - State: open - Opened by tkittel almost 2 years ago - 10 comments
Labels: enhancement, algorithms

#116 - Import NCrystal in Jupyter Notebook

Issue - State: closed - Opened by nicriz almost 2 years ago - 5 comments
Labels: deployment

#115 - Slim down init.py

Issue - State: open - Opened by tkittel almost 2 years ago - 1 comment
Labels: enhancement, python

#114 - Emit python warnings exclusively via warnings module

Issue - State: open - Opened by tkittel almost 2 years ago - 1 comment
Labels: enhancement, python

#113 - Expose G1 functions and make it easy to inspect vdos+G1

Issue - State: closed - Opened by tkittel almost 2 years ago - 1 comment
Labels: enhancement, python, cmdline tools

#112 - Improve lowE inelastic sampling

Issue - State: open - Opened by tkittel almost 2 years ago
Labels: enhancement, algorithms

#111 - Make inelastic sampling framework more flexible

Issue - State: open - Opened by tkittel almost 2 years ago - 1 comment
Labels: enhancement, algorithms

#110 - Must unit test ncrystal_endf2ncmat

Issue - State: closed - Opened by dddijulio almost 2 years ago - 3 comments
Labels: bug, cmdline tools, tests

#109 - Support inelastic vdos expansions also at very low temperatures

Issue - State: closed - Opened by dddijulio about 2 years ago - 25 comments
Labels: bug, enhancement, algorithms

#107 - Please add CPack support in NCrystal

Issue - State: closed - Opened by willend about 2 years ago - 1 comment
Labels: enhancement

#106 - Bring basic compilation of NCrystal lib to Windows using MinGW compiler

Pull Request - State: closed - Opened by willend about 2 years ago - 1 comment

#105 - Improve CMake targets namespace safeguards

Issue - State: closed - Opened by tkittel about 2 years ago - 1 comment
Labels: bug

#104 - Fix Python installation in systemwide installs

Issue - State: closed - Opened by tkittel about 2 years ago - 7 comments
Labels: enhancement, python, openmc, deployment

#103 - Migrate conda recipes to use pyproject.toml for python modules

Issue - State: closed - Opened by tkittel about 2 years ago - 1 comment
Labels: python, deployment

#102 - getComposition broken in C/Python interface for multiphase objects

Issue - State: closed - Opened by tkittel about 2 years ago - 2 comments
Labels: bug, python, openmc

#101 - Provide builtin simple stepping MC

Issue - State: closed - Opened by tkittel about 2 years ago - 1 comment
Labels: enhancement

#100 - Compilation warnings with gcc12.1

Issue - State: closed - Opened by tkittel over 2 years ago - 3 comments
Labels: bug

#99 - Add NCrystal package to conda-forge

Issue - State: closed - Opened by tkittel over 2 years ago - 6 comments
Labels: enhancement, deployment

#98 - option for easy plotting of macroscopic cross sections

Issue - State: open - Opened by tkittel over 2 years ago
Labels: enhancement, noturgent, cmdline tools

#97 - More fundamental gas mixture support

Issue - State: open - Opened by tkittel over 2 years ago
Labels: enhancement, noturgent, algorithms

#96 - Need material definition wiki page

Issue - State: open - Opened by tkittel over 2 years ago - 2 comments
Labels: enhancement, documentation

#95 - Need ability to prefix library symbols

Issue - State: closed - Opened by tkittel over 2 years ago - 7 comments
Labels: enhancement, deployment

#94 - Make cif2ncmat functionality available in python module and cmdline script

Issue - State: closed - Opened by tkittel over 2 years ago - 3 comments
Labels: enhancement, cmdline tools

#93 - Add NCrystal to PyPI

Issue - State: closed - Opened by tkittel over 2 years ago - 3 comments
Labels: enhancement, deployment

#92 - ncrystal_preparemcstasdir should support McStas-Union

Issue - State: closed - Opened by tkittel over 2 years ago - 3 comments
Labels: bug, mcstas, cmdline tools

#90 - Quick gas mixture materials

Issue - State: closed - Opened by tkittel over 2 years ago - 2 comments
Labels: enhancement

#89 - Better cfg-string support for plugin development

Issue - State: open - Opened by tkittel over 2 years ago
Labels: enhancement, documentation, plugins, matcfg

#85 - Manual alpha, beta grid points with loadKernel(vdoslux=5) command

Issue - State: open - Opened by chapmancw over 2 years ago - 9 comments
Labels: enhancement, python, feedback required

#84 - gcc7 compilation issues

Issue - State: closed - Opened by tkittel over 2 years ago - 3 comments
Labels: bug

GitHub / mctools/ncrystal issues and pull requests