Changelog¶
v0.3.13 (2023-07-27)¶
Correct formatting error in documentation
v0.3.12 (2023-07-27)¶
Update MANIFEST to include existing_requirements.txt
v0.3.11 (2023-07-27)¶
Update requirements for existing IDPConformerGenerator environment
Update documentations for installation for clarity
v0.3.10 (2023-05-11)¶
Update README to include citation and JOSS button
v0.3.9 (2023-05-10)¶
Correct repository for versioning and Git actions
v0.3.8 (2023-05-10)¶
Update minor “co-ordinates” to “coordinates” in docs
v0.3.7 (2023-05-10)¶
Update changelog and minor formatting for README
v0.3.6 (2023-05-10)¶
Update paper affiliations
v0.3.5 (2023-05-02)¶
Implement minor editorial suggestions from issue #51
v0.3.4 (2023-04-26)¶
Minor corrections to documentation
v0.3.3 (2023-04-15)¶
Update acknowledgements section of manuscript
v0.3.2 (2023-04-13)¶
Update and make references uniform for manuscript
v0.3.1 (2023-04-12)¶
Correct ‘ATSAS 2.8’ formatting in references of paper
Include in RtD documentation explanations of back-calculators
Combine formatting for input/output in usage section of RtD documentation
v0.3.0 (2023-04-10)¶
Update results in the figure to include PRE and NOE as per #43
Add plotting feature to
rh
,jc
,pre
,noe
modeules
v0.2.3 (2023-03-27)¶
Update example usage documentation
v0.2.2 (2023-03-07)¶
Update installation documentation
Temporarily change requirements for default IDPConformerGenerator repository link
v0.2.1 (2023-03-06)¶
Update client setup
Add warning for updating the environment when pulling
v0.2.0 (2023-01-27)¶
Adds
natsort
as dependency to yield ordered resultsResults will be sorted as how they will appear on your OS
v0.1.16 (2023-01-18)¶
Fixes input file extension validataion for PDB files
Implements data validation for input experimental files
Clarifies documentation for these changes
Addresses issues in #35
v0.1.15 (2023-01-16)¶
Install IDPConformerGenerator while resolving the conda env
Addresses bug in issue #33
v0.1.14 (2022-11-28)¶
Automatically catch
CSpred
missing import issueAddresses issue #31
v0.1.13 (2022-09-30)¶
Modify SAXS module to follow “format” in output
v0.1.12 (2022-09-29)¶
Minor edits for the paper
v0.1.11 (2022-09-28)¶
Bugfix for smFRET module with output formatting error
v0.1.10 (2022-09-20)¶
Re-test for PR
v0.1.9 (2022-09-20)¶
Add buttons on README
v0.1.8 (2022-09-19)¶
Update authors
Add ASCII art for SPyCi-PDB
v0.1.7 (2022-09-19)¶
Create unit tests for internal calculators and parsers
v0.1.6 (2022-09-14)¶
Edits to manuscript per Sept 7 comments from Dr. Julie Forman-Kay
Add figure 1 to paper
v0.1.5 (2022-09-08)¶
Edits to the manuscript per Aug 29 comments from Dr. Julie Forman-Kay
Fix documentation error for RDC module
Fix small issue of CS module output
v0.1.4 (2022-09-01)¶
Update failing tests
Upload manuscript, bibliography, and tests for JOSS (#21)
v0.1.3 (2022-09-01)¶
Update RtD link in README.rst
v0.1.2 (2022-08-31)¶
Minor fix to gitworkflows for tests
v0.1.1 (2022-08-31)¶
Modularize all calculator components
Remove Python 3.7 from requirements
v0.1.0 (2022-08-24)¶
Lint everything
v0.0.15 (2022-08-24)¶
Update README documentation
Update ReadTheDocs format and associated docs
v0.0.14 (2022-08-23)¶
Upgrade CS module for multiprocessing with UCBShift
Update installation instructions for UCBShift
v0.0.13 (2022-08-22)¶
Logic/module to link PALES v6.0 for RDC back-calculator (#14)
Documentation for installing dependencies for PALES v6.0 for Ubuntu 20.04 LTS
v0.0.12 (2022-08-12)¶
Logic/module to link HullRad for Rh back-calculator (#13)
v0.0.11 (2022-08-12)¶
Logic/module to link CRYSOL 3.0 for SAXS back-calculator (#12)
Documentation for installing CRYSOL 3.0 on top of SPyCi-PDB
v0.0.10 (2022-08-12)¶
Logic/module to link UCBShift for CS back-calculator (#10)
Documentation for installing UCBShift on top of SPyCi-PDB
v0.0.9 (2022-08-10)¶
Logic/module for smFRET back-calculator (#9)
v0.0.8 (2022-08-10)¶
Logic/module for NOE back-calculator (#8)
Refractor get_pdb_paths
v0.0.7 (2022-08-10)¶
Examples folder and some usage documentation (#7)
v0.0.6 (2022-08-10)¶
Logic/module for JC back-calculator (#6)
v0.0.5 (2022-08-09)¶
Logic/module for PRE back-calculator (#5)
v0.0.4 (2022-08-08)¶
Documentation for installing IDPConformerGenerator as a library (#4)
v0.0.3 (2022-08-08)¶
Core CLI backbone and base libs required (#2)
Basic documentation for installation and updates
v0.0.2 (2022-08-08)¶
Fix reference to python-project-skeleton (#3)
v0.0.1 (2022-07-28)¶
Housekeeping items (#1)
Building based on python-project-skeleton
Renaming and changing base structure