The Rosetta software suite includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.
The Rosetta software suite includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.
https://github.com/RosettaCommons/rosetta
**Version 3.15:**
- Downloaded from https://downloads.rosettacommons.org
- Compiled for x86-64 and ARM64
- set 'bindir' if not set
- '\n' removed from info() and error()
- die() always prints to stderr
- get_abspath(), append_path(), prepend_path(), remove_path() added
- cache 'FAMILES' and 'HIERARCHY_DEPTHS'
- usage output reviewed
- append_path (), prepend_path(), remove_path() moved to libpmodules
- is_modulefile() added (testing shebang)
- argument/option handling reviewed, using 'getopt' now for all sub-commands
- in sub-command 'load': testing whether a module is loadable improved
- use 'info' for most output
- bugfixes
- header of delete_module() fixed
- in function subcommand_sync():
- use value of PMODULES_INSTALL_SOURCE for src_prefix if not
specified on command line
- PSI_RELEASES renamed to PSI_DEFINED_RELEASES
- set PSI_DEFAULT_RELEASES instead of PSI_USED_RELEASES
- PSI_USED_RELEASES renamed to USED_RELEASES (and saved in PMODULES_ENV)
- do not read profiles
- tcsh output added to 'export_env()'
- supress errors from 'typeset' in 'save_env()'
- use 'export_env()' to instead of 'echo'
- add global declaration of PMODULES_DEFAULT_GROUPS
and PMODULES_DEFAULT_RELEASES to 'pmodules_init()'
- add 'tcsh' as supported shell
- new command 'modbuild' to build modules
- separate bootstrapping from other build-blocks
- review BASH libraries
- adapt build-blocks in bootstrapping
- declaration of dependencies moved to variants file
- building of Fortran API enabled
- building shared libs enabled
- building Python API enabled if major version >= 0
- add Macport's include dir to 'C_INCLUDE_PATH' if OS == Darwin
- add Macport's library dir to 'LIBRARY_PATH' if OS == Darwin
- both is a hack for X11 includes and libraries
- variant added for version 1.10.1 with pgi/18.5, pgi-mpi/18.5
- variant added for version 1.10.3 with gcc/7.3.0, openmpi/3.1.2
- variant added for version 1.10.3 with ntel/17.4, intel-mpi/17.4
- build-script reviewed
- variant for version 3.2.0 with gcc/7.3.0, openmpi/3.0.1 added
- variants for version 4.0.3 with gcc/7.3.0, openmpi/3.0.1,3.1.2 added
- Update build script with best practices for variables, download
location, etc.
- Format modulefile info
- Activate base environment by default
- More robust unloading script
- Single (sp) and double precision (dp) variants based on the use flags
- Add merlin & merlin6 flags to indicate that the software depends on
merlin-specific architecture features (SSE and AVX)
- Depend on most recent OpenMPI compiled for merlin5/merlin6
- use same configure args for Python 2 and Python 3 <= 3.6
- Tcl/Tk not found fixed
- lzma not found fixed
- install Tcl/Tk and OpenSSL libs in module
- TclTk and openssl are not required at run-time any more
- install system libffi in module, closes#32
Builds from source based on git.
Currently only gcc/7.4.0 is used. Better performance is reported with
intel icc and MKL, but this would require additional openmpi variants.
Variants for 3.0.8 and 3.1-beta (780dd7b) are installed.
Installation is highly manual. This documents the MotionCor2
installation procedure and automates shared file installation.
Adds 1.2.6 and 1.3.0 variants.
The script is based off the scicat_client-0.1.0 anaconda environment.
Conda does not need to be activated to run, so the pmodule simple
symlinks the entrypoint to the module bin.
- Add relion/2.1 with openmpi/4.0.4_slurm
- Add relion/3.0.8-1 with openmpi/4.0.5_slurm
- Mark 3.1.0-1 and 3.1.1 as stable
- Deprecate all older versions (betas and versions with openmpi/3.1.4
and older, which don't work with the current configuration)
Proteus v1.4.0 as the first version in PModules
Directly dependency with ROOT software. Required also Eigen (Pmodule) when
compiling, Doxygen (PModule) and Sphinx (python-sphinx as local package)
for building the documentation.
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The Rosetta software suite includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.
https://github.com/RosettaCommons/rosetta
Version 3.15:
- header of delete_module() fixed - in function subcommand_sync(): - use value of PMODULES_INSTALL_SOURCE for src_prefix if not specified on command line- module() function cleanup - build MANPATH from /etc/man.conf{ig}- templates moved to ${module_group}/${PMODULES_TEMPLATE_DIR}- ${COMPILER} removed from build-dependencies - build dependencies 'libungif' and 'tiff' are independend from OS- set release of versions 5.{1,2}.x to deprecated- parmetis/3.2.0 compiled with gcc/6.2.0 and openmpi/{1.10.4,2.0.1} added- parmetis/4.0.3 compiled with gcc/6.2.0 and openmpi/{1.10.4,2.0.1} added- trilinos/11.14.3 compiled with gcc/6.2.0 and openmpi/{1.10.4,2.0.1} added- use pip${V_MAJOR} to compile modulesResolve "gtest: build new variants for 1.8.1 with gcc/{5.5.0,6.4.0,7.4.0,8.3.0,9.2.0}" Closes #55 See merge request Pmodules/buildblocks!69Resolve "amex: build 18.07_{2,3}d with gcc/7.4.0 and openmpi/3.1.4" Closes #60 See merge request Pmodules/buildblocks!74Resolve "Python/{2.7.18,3.7.8,3.8.4}: build modules" Closes #89 See merge request Pmodules/buildblocks!113Eigen installs header files by default in ${EIGEN_INCLUDE_DIR}/eigen3.Pull request closed