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nomad-lab
parser-amber
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nomad-coe
preMetaRename
0.0.5
0.0.4
0.0.3
0.0.2
0.0.1
0.0.0
9 results
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Created with Raphaël 2.2.0
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Further update of README.md; mv metadata.yml -> metadata.yaml
master
master
Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags
Merge branch 'nomad-fair-metainfo' of https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber into nomad-fair-metainfo
Removed smart parser dep on old metainfo.
Fixed dependencies in setup.py that broke the install process.
Adapted to nomad-fair.
Adapted to nomad-fair.
Added more parsers to NOMAD
meta_types -> meta
nomad-coe
nomad-coe
meta 2.0 changes, to fix
Merge branch 'auto-license-info' into 'master'
preMetaRename
preMetaRename
Added copyright statements and license.
Fixed typo in meta info of restrictions
Adding meta info for uri/file restrictions with section_restricted_uri
Add license
license header for scala files
Update README.md
Fix autotests
0.0.5
0.0.5
Fixed typo in test file names
0.0.4
0.0.4
Fix: do not add section_system if there are no topology or trajectory files
0.0.3
0.0.3
Fixed NoneType issue at trajectory_reader for MDtraj support
0.0.2
0.0.2
added support to read trajectory without topology file for netcdf files
0.0.1
0.0.1
Added missing topology files to examples
Added tag to repo
0.0.0
0.0.0
Modifications for None and numpy passes at Dictionaries and MetaInfoStorage
Corrected Scale typo in tests
Add AMBER to Scala main and test routines
Modified iread generator of trajectory_reader to supply lattice vectors.
Corrected the example
Corrected convertUnits and add support to handle numpy arrays
Removed unnecessary comments in SMs
Clean codes from unnecessary comments
Correction for listing at interaction_type and atom_type definitions.
Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/parser-amber
Added dictionary support for unit convertion
Update README.md
Update README.md
Corrected a typo in x_amber metainfo
Comments are formated
Flow of the section open/closes corrected with topology/system addition
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