diff --git a/CHANGELOG b/CHANGELOG index 8bde8a12e94f93dd8cf9bf15ac654980d71df09f..41c863ba92dd30d7ed29b9f40199fcf8973d4fbc 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,32 +1,650 @@ -What's new in version 2.4 ? --------------------------------- - - * Potential of Mean Forces for dihedral angles () and H-bonds () - * Clustering step during the iterative process - * Extended scoring function including PMF, coulombic and full Lennard Jones functions - * Restraints generation from evolutionary couplings and secondary structure prediction - - -What's new in version 2.3? ----------------------------------- - - * bug fixes - - * support of CCPN version 2 (instead of CCPN v1) - - * extension of symmetric oligomers support (C3, C5 and D2) - (in the GUI, go to "Data > Symmetry") - - * introduction of the log-harmonic potential for distance restraints (Nilges et al. Structure, 2008) - (go to "Structure Generation > CNS > Annealing Parameters > Log-Hamonic potential") - - * import of CCPN Models/Structure ensembles as initial structure for the minimization protocol or - as template structures for the initial assignment/calibration step. - - * addition of Zinc ions coordination (through covalent bonds) - (go to "Add > Zinc Coordination") - - * Automated Molprobilty (clashlist) analysis - (go to "Analyses > Molprobity Clashlist") - - * addition of old aria1.x features (keep_structures, only fully assigned peaks) +<a name=""></a> +## (2018-04-20) + +* Added casp rr support when there is no header (pfrmatrr) ([d9d7349](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d9d7349)) +* Added coverage report in generated ci files ([476478c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/476478c)) +* Added future to setup ([6540e57](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6540e57)) +* added logo files ([9a4d273](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9a4d273)) +* Added new prefix option for analysis command ([d00926a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d00926a)) +* Added rst contributing file ([0b807b0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0b807b0)) +* Added static files ([93c6e41](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/93c6e41)) +* Added template files ([91485ec](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/91485ec)) +* Automatic version tag in PKG_INFO ([ecf63ec](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ecf63ec)) +* Bug revision within get_version ([c9df814](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c9df814)) +* Changed aria header docstrings in rest format ([feb5e17](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/feb5e17)) +* Changed README ([69d770f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/69d770f)) +* commitlint support for git message formatting ([4d73e55](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4d73e55)) +* Corrected AriaPeak format ([f352612](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f352612)) +* Corrected coverage report parameters ([c775351](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c775351)) +* Dependencies section in installation doc ([c7a543a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c7a543a)) +* Finished installation doc ([e3af353](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e3af353)) +* Fix issue #21 ([5b93f73](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5b93f73)), closes [#21](https://gitlab.pasteur.fr/bis-aria/Ariaec/issues/21) +* Installation doc revision, a command was missing in pip installation instructions ([26193c4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/26193c4)) +* Moved get_version again due to import errors with pip installation ([018524c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/018524c)) +* Moved get_version function ([4705325](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4705325)) +* Path revision in scientific/PDB docstring ([b7ed251](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b7ed251)) +* Previous bug revision was wrong ... ([ec2560e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ec2560e)) +* Removed old readme files ([156ee0a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/156ee0a)) +* removed reference to bootstrap theme within sphinx documentation ([e78370a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e78370a)) +* Revert "Update Dockerfile" ([b4598c3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b4598c3)) +* Revised documentation ([705ef9e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/705ef9e)) +* Solved issue within analysis command. If the native and ensemble segids didn't correspond, the viola ([5071ec0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5071ec0)) +* Update .gitlab-ci.yml ([0fd6683](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0fd6683)) +* Update .gitlab-ci.yml ([8e679df](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8e679df)) +* Update .gitlab-ci.yml ([9ddd3ba](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9ddd3ba)) +* Update .gitlab-ci.yml ([ca8c15e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ca8c15e)) +* Update .gitlab-ci.yml ([33f9575](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/33f9575)) +* Update .gitlab-ci.yml ([ef27cca](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ef27cca)) +* Update .gitlab-ci.yml ([7d37392](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7d37392)) +* Update .gitlab-ci.yml ([6a84129](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6a84129)) +* Update CONTRIBUTING.md ([3c6b9a2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3c6b9a2)) +* Update CONTRIBUTING.md ([64f0a8a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/64f0a8a)) +* Update CONTRIBUTING.rst ([e000d1e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e000d1e)) +* Update Dockerfile ([c650124](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c650124)) +* Update Dockerfile ([da41768](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/da41768)) +* Update Dockerfile ([ae12b86](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ae12b86)) +* Update README.md ([6ee017a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6ee017a)) +* Updated API doc ([6c1b229](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6c1b229)) +* Updated configuration ([c374466](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c374466)) +* updated contributing ([7f9ccda](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7f9ccda)) +* Updated doc ([8d44d75](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8d44d75)) +* Updated docs tree & moved examples folder ([ad95b08](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ad95b08)) +* Updated documentation content ([a249ee6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a249ee6)) +* Updated general documentation (git guidelines) ([9ee7b2f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9ee7b2f)) +* Updated gitignore file ([476be05](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/476be05)) +* Updated installation doc ([3a18457](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3a18457)) +* Updated installation doc ([2f0f443](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2f0f443)) +* updated logo file ([774713a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/774713a)) +* Updated README.rst and installation doc ([aa67392](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/aa67392)) +* Updated toctree & ariaec setup command within sphinx documentation ([3ee3140](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3ee3140)) +* fix: wrong installation order in dockerfile for husky npm module ([c83c314](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c83c314)) + + + +<a name="0.0.17"></a> +## <small>0.0.17 (2018-03-23)</small> + +* Add .gitlab-ci.yml ([ad3cfd2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ad3cfd2)) +* Add changelog ([20104b7](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/20104b7)) +* Add CONTRIBUTING file ([1b30e83](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1b30e83)) +* Add license ([7eda697](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7eda697)) +* Add new file ([926cbc3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/926cbc3)) +* Added configuration file converter ([0db97d4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0db97d4)) +* Added empty test files ([ee28ce7](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ee28ce7)) +* Added PKG-INFO file ([95c99ce](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/95c99ce)) +* added short reminder ([e9599c1](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e9599c1)) +* Added support of ss2 psipred format ([4edb53c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4edb53c)) +* Bug revision during loading of external settings ([3441970](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3441970)) +* Bug revision in iniconv ([5087010](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5087010)) +* Bug revision with no filter option ([0ced19b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0ced19b)) +* Bug revision, wrong import in conversion ([9f391ee](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9f391ee)) +* changed entry points location ([14d82a9](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/14d82a9)) +* Changed setup.py ([8d42961](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8d42961)) +* Conkit reader now supported in conbox.reader. Close #4 ([74b5ef6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/74b5ef6)), closes [#4](https://gitlab.pasteur.fr/bis-aria/Ariaec/issues/4) +* ec file are now optional ([fcde165](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fcde165)) +* gui behaviour seems ok ([956ca75](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/956ca75)) +* Ignore example files for dev ([2852dc1](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2852dc1)) +* import revision in aria part ([43469d7](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/43469d7)) +* merging not fully functionnal ([6c3162f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6c3162f)) +* Missing dependency for ariaec in singularity recipe ([c6ef2b4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c6ef2b4)) +* path revision in aria2 script ([4c930f8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4c930f8)) +* pkg_resources revision for cns ([78090bc](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/78090bc)) +* Put old readme file since sphinx documentation is not finished ([a8c1e63](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a8c1e63)) +* Refactored part of ariaecsettings ([48ea9d1](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/48ea9d1)) +* Refactored some parts in conbox + beginning of seqrange option ([74bee78](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/74bee78)) +* Removed annoying warnings with metadata attributes in protmap.py ([71905c3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/71905c3)) +* Singularity file added ([ea99f88](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ea99f88)) +* small syntax revision ([40e7a07](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/40e7a07)) +* small syntax revision ([62d1c7c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/62d1c7c)) +* Update .gitlab-ci.yml ([a41dbe4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a41dbe4)) +* Update .gitlab-ci.yml ([1a11d55](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1a11d55)) +* Update .gitlab-ci.yml ([f17efc6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f17efc6)) +* Update .gitlab-ci.yml ([d46d7e8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d46d7e8)) +* Update .gitlab-ci.yml ([904194f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/904194f)) +* Update .gitlab-ci.yml ([80cd86c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/80cd86c)) +* Update .gitlab-ci.yml ([f3636ed](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f3636ed)) +* Update .gitlab-ci.yml ([6e62d0f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6e62d0f)) +* Update .gitlab-ci.yml ([b226b94](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b226b94)) +* Update .gitlab-ci.yml ([d462e14](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d462e14)) +* Update .gitlab-ci.yml ([d416946](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d416946)) +* Update .gitlab-ci.yml ([9a39227](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9a39227)) +* Update .gitlab-ci.yml ([12b17ae](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/12b17ae)) +* Update .gitlab-ci.yml ([ec9941c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ec9941c)) +* Update .gitlab-ci.yml ([c956430](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c956430)) +* Update .gitlab-ci.yml ([cc99435](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/cc99435)) +* Update .gitlab-ci.yml ([3bbaf04](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3bbaf04)) +* Update .gitlab-ci.yml ([001eb5b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/001eb5b)) +* Update .gitlab-ci.yml ([071c954](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/071c954)) +* Update .gitlab-ci.yml ([6d775d4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6d775d4)) +* Update .gitlab-ci.yml ([fc10d09](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fc10d09)) +* Update .gitlab-ci.yml ([b4fd0d4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b4fd0d4)) +* Update .gitlab-ci.yml ([b865530](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b865530)) +* Update .gitlab-ci.yml ([829160a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/829160a)) +* Update .gitlab-ci.yml ([d78ff48](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d78ff48)) +* Update .gitlab-ci.yml ([90be395](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/90be395)) +* Update .gitlab-ci.yml ([715ab24](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/715ab24)) +* Update .gitlab-ci.yml ([438e268](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/438e268)) +* Update .gitlab-ci.yml ([3b4b205](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3b4b205)) +* Update .gitlab-ci.yml ([00ad7f2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/00ad7f2)) +* Update .gitlab-ci.yml ([68c3209](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/68c3209)) +* Update .gitlab-ci.yml ([a8336c4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a8336c4)) +* Update .gitlab-ci.yml ([9019d4c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9019d4c)) +* Update .gitlab-ci.yml ([fedaf61](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fedaf61)) +* Update .gitlab-ci.yml ([1e378a3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1e378a3)) +* Update .gitlab-ci.yml ([3a9e6ca](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3a9e6ca)) +* Update .gitlab-ci.yml ([0c84592](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0c84592)) +* Update .gitlab-ci.yml ([00667cc](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/00667cc)) +* Update .gitlab-ci.yml ([fb7dd46](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fb7dd46)) +* Update .gitlab-ci.yml ([77e2689](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/77e2689)) +* Update .gitlab-ci.yml ([3e9e043](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3e9e043)) +* Update .gitlab-ci.yml ([600d96c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/600d96c)) +* Update .gitlab-ci.yml ([8d867ef](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8d867ef)) +* Update CONTRIBUTING.md ([594d24b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/594d24b)) +* Update CONTRIBUTING.md ([f1fb306](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f1fb306)) +* Update Dockerfile ([7722337](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7722337)) +* Update Dockerfile ([19e082f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/19e082f)) +* Update Dockerfile ([6857a24](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6857a24)) +* Update Dockerfile ([0a24f4c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0a24f4c)) +* Update Dockerfile ([4498f35](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4498f35)) +* Update Dockerfile ([bea2af9](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bea2af9)) +* Update Dockerfile ([7620522](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7620522)) +* Update Dockerfile ([1585092](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1585092)) +* Update Dockerfile ([5263bca](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5263bca)) +* Update Dockerfile ([01f2d7a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/01f2d7a)) +* Update Dockerfile ([4dfa22f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4dfa22f)) +* Update Dockerfile ([5f8e2ba](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5f8e2ba)) +* Update Dockerfile ([ef2abb0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ef2abb0)) +* Update Dockerfile ([fbdee64](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fbdee64)) +* Update Dockerfile ([dde69c7](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/dde69c7)) +* Update Dockerfile ([084f23a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/084f23a)) +* Update Dockerfile ([bdb46d3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bdb46d3)) +* Update README.md ([ef36131](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ef36131)) +* Update README.md ([f5a30f6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f5a30f6)) +* Update README.md ([2394807](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2394807)) +* Update README.md ([c67c406](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c67c406)) +* Update README.md ([491a281](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/491a281)) +* Update README.md ([a620daf](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a620daf)) +* Update README.md ([f87b087](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f87b087)) +* Update README.md ([de2b1c4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/de2b1c4)) +* Update README.md ([bd49362](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bd49362)) +* Update README.md ([e2b95e0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e2b95e0)) +* Update README.md ([3c4b415](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3c4b415)) +* Update README.md ([5e81779](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5e81779)) +* Update setup.py ([a4ff2ae](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a4ff2ae)) +* Update setup.py ([1e94cad](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1e94cad)) +* Updated doc ([3e4142d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3e4142d)) +* Updated DTD file ([5244de6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5244de6)) +* Updated help inside singularity recipe ([e41ddb5](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e41ddb5)) +* updated sphinx doc (make html call) ([24585f0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/24585f0)) +* Updated sspred parser in order to support ss3 file format ([91ebaf0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/91ebaf0)) +* Updated tempate files ([76fa394](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/76fa394)) + + + +<a name="0.3.1"></a> +## <small>0.3.1 (2017-09-15)</small> + +* Adding example files ([21b3f0b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/21b3f0b)) +* Bug revision when giving wrong file type ([c730770](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c730770)) +* Contacts can now be selected using a percentage ([f3835df](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f3835df)) +* No filter option in maplot ([5e1e9b4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5e1e9b4)) +* Solved bug due to % syntax in n_factors ([7fde3a0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7fde3a0)) +* syntax revision for prefix option in maplot ([36fda83](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/36fda83)) +* wrong condition in maplot when there is only reference map ([f988490](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f988490)) + + + +<a name="0.3.0"></a> +## 0.3.0 (2017-08-21) + +* Also update sequence section from ARIA project file ([bccbaeb](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bccbaeb)) +* Bug revision when updating sequence field ([a009eaf](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a009eaf)) +* Bug revision: Since there is nan values instead of null when reading a scoremap, maplot no longer wo ([f551fc0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f551fc0)) +* Changed default segid ([040fe74](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/040fe74)) + + + +<a name="0.2.9"></a> +## <small>0.2.9 (2017-07-21)</small> + +* Added ariaproject support to extract supplementary data ([49c72d3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/49c72d3)) +* Can data from an existing aria project file ([11daeaf](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/11daeaf)) +* removed a print .... ([58314ae](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/58314ae)) + + + +<a name="0.2.8"></a> +## <small>0.2.8 (2017-07-19)</small> + +* Bug revision: wrong index in filtering step......... ([bde5974](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bde5974)) + + + +<a name="0.2.6"></a> +## <small>0.2.6 (2017-07-19)</small> + +* Bug revision: handle missing files in previous template versions ([52ef164](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/52ef164)) +* Implementation of a new filtering step checking for unassigned contacts if amino acid information is ([2459181](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2459181)) + + + +<a name="0.2.5"></a> +## <small>0.2.5 (2017-07-11)</small> + +* Bug revision: wrong call when reading seq file instead of fasta ([4cb7b31](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4cb7b31)) +* Secondary structure restraints are now optional ([e0b18b9](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e0b18b9)) + + + +<a name="0.2.4"></a> +## <small>0.2.4 (2017-07-07)</small> + +* Added possibility to chose distance restraint file in analysis command ([3c803b3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3c803b3)) +* aria integration update ([5dade88](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5dade88)) +* Bug revision in maplot (removed old args) ([9f09f55](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9f09f55)) +* Bug revision: wrong loop in analysis ([82cf56e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/82cf56e)) +* Changed secondary structure args in setup as optional args ([fcff1b2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fcff1b2)) +* First attempt to change aria nested tree for setuptools installation ([912fc3b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/912fc3b)) +* Preparing for aria integration ([470859b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/470859b)) +* Updated generated files in analysis step ([c52565a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c52565a)) +* Updated installation process ([7704234](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7704234)) +* Updated violation file in analysis step (avoid putting None values in the csv file) ([475afb9](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/475afb9)) + + + +<a name="0.2.3"></a> +## <small>0.2.3 (2017-06-01)</small> + +* Changed deprecated functions with panda in pdbstat part ([ceb1d13](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ceb1d13)) +* Updated violation analysis if clusters ([6c7a379](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6c7a379)) + + + +<a name="0.2.2"></a> +## <small>0.2.2 (2017-05-31)</small> + +* Cleaner version of setuptools installation ([ec11aa3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ec11aa3)) + + + +<a name="0.2.1"></a> +## <small>0.2.1 (2017-05-30)</small> + +* Add README file ([b987c0f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b987c0f)) +* Added --no-filter option in setup command ([5a60a1e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5a60a1e)) +* Added cullpdb files in package_data attribute (setup.py) ([49b450f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/49b450f)) +* Added data folder ([bca5553](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bca5553)) +* Added docstrings in default config file ([0949374](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0949374)) +* Added ec2aria command line for backward compatibility ([89c0873](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/89c0873)) +* Added neighbor search ([38db34d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/38db34d)) +* Added new flags for restraint building. Pair_product filters atom pair list for each restraint to th ([68bd460](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/68bd460)) +* Added pdbdist cmd ([284f897](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/284f897)) +* Added plmc and plm as contact map types ([330e140](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/330e140)) +* Added project template 2.3.6 (new clustering field) ([d928bdf](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d928bdf)) +* Added scoring tag support ([c2e2196](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c2e2196)) +* Added seed for random contact selection (e.g.: with native contact) ([c685576](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c685576)) +* Added some comments for future implementations ([ce3a45d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ce3a45d)) +* Added sphinx documentation files generated with sphinx-apidoc ([3696334](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3696334)) +* Added svnignore file ([b02decd](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b02decd)) +* Added verbosity option ([ae29b7b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ae29b7b)) +* Avoid disordered atoms for the moment in pdbdist (not compatible with seen matrix index actually) ([83753ba](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/83753ba)) +* Bug revision in ResAtmMap when calling reduce method ([8c85936](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8c85936)) +* Bug revision pdbviol argparse command ([977eefd](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/977eefd)) +* Bug revision: avoid raising of matplotlib event error for contactmap tool ([814fbdc](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/814fbdc)) +* Bug revision: avoid sampling when using all contacts ([a9b93ba](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a9b93ba)) +* Bug revision: conservation score ignored if missing field ([b2b22a4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b2b22a4)) +* Bug revision: filter.out merged when there is more than one contact file... ([a36c0e2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a36c0e2)) +* Bug revision: regex for plm contacts revised ([22c7124](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/22c7124)) +* Bug revision: removed hard coded lines... ([57f42c7](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/57f42c7)) +* Bug revision: reset contribution id at each new restraint ([5db6b92](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5db6b92)) +* catch potential errors with retrieve_pdb function ([aaa1441](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/aaa1441)) +* Changed defaults options in config file ([923cf82](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/923cf82)) +* Changed delimiter in pdbdist output file ([8526fe4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8526fe4)) +* Changed filter steps in pdbdists ([1960099](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1960099)) +* Changed infra dir for setup (removed others folder) ([f9a80da](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f9a80da)) +* Contributions are now always in the same order when generating xml distance file ([e4f1d0d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e4f1d0d)) +* Create subfolders related to molecule and datas in tmp root ([0c139e8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0c139e8)) +* Faster subdist computation in pdbdist ([161d26e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/161d26e)) +* Finalized first version of pdbviol command ([3e10b6c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3e10b6c)) +* First step to modular restraint generation ([a4d1efa](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a4d1efa)) +* First step to pdbdist based distance restraints ([bff274b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bff274b)) +* First steps for pdbstat parallelization ([c72944d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c72944d)) +* force file format to pdb when downloading files in pdbdist section ([76b6712](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/76b6712)) +* Implemented copy method for all protein maps ([3fb57a2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3fb57a2)) +* mapreport format revision ([a1c17f2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a1c17f2)) +* Maptype checker updated -> show error msg only after 2nd line ([b0a339d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b0a339d)) +* mmCIF support in downloading process (pdbdist command) ([79b21dd](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/79b21dd)) +* Moved data folder for testing ([12ff9a2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/12ff9a2)) +* n_factor in configuration file accept 'all' as a valid parameter now ([5cef0cd](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5cef0cd)) +* New template for avg_exponent ([0207045](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0207045)) +* Parallelization process done on pdbstat (could be improved) ([8de0dde](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8de0dde)) +* PCA projection done in ensemble analysis part ([e11080d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e11080d)) +* PCA projection of clusters done ([52be20e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/52be20e)) +* Pdbdist command functionnal ([997944e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/997944e)) +* pdblist moved to pdbdist init ([632ec39](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/632ec39)) +* Pdbqual command added ([994315a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/994315a)) +* PDBStat command with GMM ([f4ccfd4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f4ccfd4)) +* Pdbstat distance type functionnal ([c6e1807](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c6e1807)) +* pdbviol analyze with ensemble of previous iteration in the same way as aria ([2d3528a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2d3528a)) +* pep revision ([6352972](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6352972)) +* PEP8tized base, commands and econverter ([d5c35c5](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d5c35c5)) +* Redefined several commands in order to be more explicit ([a63afa9](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a63afa9)) +* Removed bin folder and moved ec2aria command into entry point ([5f394e6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5f394e6)) +* Removed pyc files... ([6ecb9c5](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6ecb9c5)) +* Removed update of host command ([53035e9](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/53035e9)) +* Second step for parallelization of pdbstat (using pathos and tqdm) ([d2531c8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d2531c8)) +* Second step to modular restraints ([998a96f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/998a96f)) +* Smarter RegexFile class (check if the file exists or not in package data) ([d33cbb7](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d33cbb7)) +* SsAaAtmMap implementation ([5f5715a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5f5715a)) +* Start writing pdbviol cmd ([8fcdfd6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8fcdfd6)) +* Starting tbl2xml cmd dev ([661f02a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/661f02a)) +* tbl2xml command functionnal ([19fef77](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/19fef77)) +* Toggle on capture of warnings with dssp inside logger ([f855d81](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f855d81)) +* Update contactmap settings ([e62d90e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e62d90e)) +* Update ensemble pickling in ensemble analysis ([84f96cf](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/84f96cf)) +* Update host command for slurm log file ([f00f9e1](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f00f9e1)) +* Update host command for slurm log file (logger revision) ([664e666](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/664e666)) +* Update host command for slurm log file (logger revision) ([c51fa8e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c51fa8e)) +* Update README.md ([641978d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/641978d)) +* Updated aa conversion in pdbdist ([9f30a32](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9f30a32)) +* Updated config options in pdbstat ([567944c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/567944c)) +* Updated docstrings in converter ([12e36a2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/12e36a2)) +* Updated doctstring in contactmap section and changed naming convention for output files ([cbf6c79](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/cbf6c79)) +* Updated documentation inside aria_ec.ini file ([87d4d52](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/87d4d52)) +* Updated formatting function for setting parser (try to get absolute path if file field) ([d5b7502](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d5b7502)) +* Updated host_command modification for scheduler output ([0becc74](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0becc74)) +* Updated host_command modification for scheduler output. Only print a warning now (will lead to an er ([7765d37](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7765d37)) +* Updated logger in pdbdist ([ced6775](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ced6775)) +* Updated logger in setup step ([1dc5e8e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1dc5e8e)) +* Updated output error file for job manager in host_command ([64eb7c5](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/64eb7c5)) +* Updated pdbdists data files and intra ss distance analysis ([65aaebe](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/65aaebe)) +* Updated protein blocks index in pdbdists command ([f2195c8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f2195c8)) +* Updated README file ([2d3a27a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2d3a27a)) +* Updated secondary structure index function ([4bb7202](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4bb7202)) +* Updated settings ([3531d1f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3531d1f)) +* Updated setup for pdbstat with ss information ([76d84b0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/76d84b0)) +* Updated setup for targetdistmap part 1 ([247ce2f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/247ce2f)) +* Updated setup.py file (same structure as in aria setup file) ([2d17bbd](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2d17bbd)) +* Updated several doctypes & config file ([41e1ac0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/41e1ac0)) +* Updated some fields in violation file ([ff1880f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ff1880f)) +* Updated sphinx documentation ([68c15ad](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/68c15ad)) +* Updated sphinx documentation v2 ([5577a98](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5577a98)) +* Updated sphninx documentation ([c6f5a11](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c6f5a11)) +* Updated string formatting in mapreport ([baed6c5](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/baed6c5)) +* Using manager to share pdbdistances ([4b85864](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4b85864)) + + + +<a name="0.1.12"></a> +## <small>0.1.12 (2016-08-02)</small> + +* Added exponent parameter ([0fe842e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/0fe842e)) +* Added host_executable option in config file ([6897527](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6897527)) +* Added native_reliable option in config file ([b1e477c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/b1e477c)) +* Added sequence information inside contactmap report ([c942dd3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c942dd3)) +* Addign sigma mode parameter in aria project templates ([cab261f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/cab261f)) +* Bug fixe: generated ssdist restraints were empty ([a290852](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/a290852)) +* Bug Fixe: N_factor convert to int during mapfilter step. Float values wasn't taken into account befo ([171a1ae](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/171a1ae)) +* Bug fixe: wrong conditionnal test when creating output directory ([02494b4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/02494b4)) +* Bug revision: dealing with empty contactlist file in maplot ([603f202](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/603f202)) +* Changed again default cutoff in contact definition section. Lower treshold fit better when using oth ([4239f50](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4239f50)) +* changed default cutoff to 8 in contactdef. We want to give the highest precision values as in CASD.. ([bdb256a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bdb256a)) +* Error printing revision in ariaec/setup.py ([9c17de1](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9c17de1)) +* Removed working directory path in .ini file. ariaproject now generated using outdir command line arg ([f2ec107](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f2ec107)) +* Simplified temp_root path since too many contact map types give too long path (> 80 char) ([232150e](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/232150e)) +* Since cns do not like long path, project_name correspond only to molecule name now ([f9e6ef8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f9e6ef8)) +* Since cns do not like long path, project_name correspond only to molecule name now v2 ([2bedc48](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/2bedc48)) +* syntax modifications (report file name) ([92f7149](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/92f7149)) +* Syntax update according to pylint res ([e38c758](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/e38c758)) +* Trouble with capturing and unicode syntax with python 3 compatibility... ([287cc73](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/287cc73)) +* Trouble with capturing and unicode syntax with python 3 compatibility... ([1452fe8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1452fe8)) +* Update hbdb potential tag ([4108c51](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/4108c51)) +* Updated to python 3.5 syntax ([6767d22](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6767d22)) +* Using mako library to generate dynamically iteration tag in the project template ([ea0d92d](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ea0d92d)) + + + +<a name="0.1.11-dev2"></a> +## <small>0.1.11-dev2 (2016-03-11)</small> + +* Def_upper_bound set to 5 A ([082a369](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/082a369)) + + + +<a name="0.1.11-dev1"></a> +## <small>0.1.11-dev1 (2016-03-08)</small> + +* Add new section in ariaec.ini setup ([72674c8](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/72674c8)) + + + +<a name="0.1.11"></a> +## <small>0.1.11 (2016-03-02)</small> + +* Bug fixe: wrong atom list when pair_list set to all (add terminal atoms) ([1cf6e97](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1cf6e97)) + + + +<a name="0.1.10"></a> +## <small>0.1.10 (2016-03-01)</small> + +* Bug fixe: only heavy atoms when atom list set to all + upp_bound not fixed when ambig_restraint turn ([8d07798](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8d07798)) + + + +<a name="0.1.9-dev3"></a> +## <small>0.1.9-dev3 (2016-02-23)</small> + +* Add max_contribution in setup config ([69784cf](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/69784cf)) +* Syntax revision in generated filter.out ([fa3f608](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fa3f608)) + + + +<a name="0.1.9-dev1"></a> +## <small>0.1.9-dev1 (2016-02-18)</small> + +* Reorganized/renamed output files in setup section ([5978a31](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/5978a31)) + + + +<a name="0.1.9"></a> +## <small>0.1.9 (2016-02-15)</small> + +* Bug Fixe: error when writing boolean values aria project file (yes/no only accepted) ([9d6b572](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/9d6b572)) +* Changed aria_ec.ini default contact_def (only default treshold) ([8dc289a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8dc289a)) +* Flush before each maplot ([57556cc](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/57556cc)) +* Moving nb_c selection criteria in mapfilter object ([29f9581](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/29f9581)) + + + +<a name="0.1.8-dev3"></a> +## <small>0.1.8-dev3 (2016-02-08)</small> + +* Setting position filter mandatory in contactmap section (have to do the same in setup section) ([3108a9c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3108a9c)) + + + +<a name="0.1.8-dev2"></a> +## <small>0.1.8-dev2 (2016-02-05)</small> + +* Config filename changed in bbconv section ([3e7e1ca](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3e7e1ca)) + + + +<a name="0.1.8-dev1"></a> +## <small>0.1.8-dev1 (2016-02-04)</small> + +* onlyreport option ([7708a0c](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/7708a0c)) + + + +<a name="0.1.8"></a> +## <small>0.1.8 (2016-02-03)</small> + +* Bug fixe: error when scoremap doesn't exist for report file (contactmap section) ([8e4a6f6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8e4a6f6)) + + + +<a name="0.1.7-dev9"></a> +## <small>0.1.7-dev9 (2016-02-03)</small> + +* removed ariaec/econtacts.py ([c783cfa](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c783cfa)) +* removed ariaec/econtacts.py ([c07a495](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c07a495)) + + + +<a name="0.1.7-dev8"></a> +## <small>0.1.7-dev8 (2016-02-03)</small> + +* pep8tized v3 ([402cdec](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/402cdec)) + + + +<a name="0.1.7-dev7"></a> +## <small>0.1.7-dev7 (2016-02-03)</small> + +* pep8tized v2 ([dc8fc3f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/dc8fc3f)) + + + +<a name="0.1.7-dev6"></a> +## <small>0.1.7-dev6 (2016-02-03)</small> + +* pep8tized ([6dba452](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/6dba452)) + + + +<a name="0.1.7-dev5"></a> +## <small>0.1.7-dev5 (2016-02-02)</small> + +* Bug fixe: error pdb contact list ([f57d7d4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f57d7d4)) +* Bug fixe: error pdb contact list ([db56bc6](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/db56bc6)) +* Bug Fixe: error pdb contact list ([dec91ec](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/dec91ec)) +* Bug Fixe: error reading pdb contactlist file during check_maptype step ([dbcbbe4](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/dbcbbe4)) +* Reordering metrics in report file ([f57fc58](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f57fc58)) + + + +<a name="0.1.7-dev4"></a> +## <small>0.1.7-dev4 (2016-02-02)</small> + +* Bug Fixe: error using pdb contact file generated from ariaec ([3c421af](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/3c421af)) + + + +<a name="0.1.7-dev3"></a> +## <small>0.1.7-dev3 (2016-01-28)</small> + +* Bug Fixe: remove duplicates in generated contact files ([1d26bd0](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/1d26bd0)) + + + +<a name="0.1.7-dev2"></a> +## <small>0.1.7-dev2 (2016-01-27)</small> + +* syntax revision precall plot ([64042ac](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/64042ac)) + + + +<a name="0.1.7-dev1"></a> +## <small>0.1.7-dev1 (2016-01-27)</small> + +* syntax revision for contactmap logger ([fb04f44](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/fb04f44)) + + + +<a name="0.1.7"></a> +## <small>0.1.7 (2016-01-27)</small> + +* Bug fixe: Missing parameter desc in pdb maps after reduce call. Report file implementation ([d57cf95](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/d57cf95)) + + + +<a name="0.1.6-dev2"></a> +## <small>0.1.6-dev2 (2016-01-22)</small> + +* Changed infra call;New infra functions (ariaecsettings);infra for contactmap section ([8f85025](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/8f85025)) + + + +<a name="0.1.6-dev1"></a> +## <small>0.1.6-dev1 (2016-01-21)</small> + +* Add new formats (metapsicov_stg1/2,pconsc1/2) ([cbd0b94](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/cbd0b94)) + + + +<a name="0.1.6"></a> +## <small>0.1.6 (2016-01-21)</small> + +* Bug fixe: issue when launching contactmaplot on erc cluster (Tk error) ([159556f](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/159556f)) + + + +<a name="0.1.5"></a> +## <small>0.1.5 (2016-01-21)</small> + +* Bug fixe: save_fig flag doesn't work with refmaplot ([f31ff4b](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f31ff4b)) +* Change matplotlib to pdf output (should solve issue when x-server is disconnected) ([cff3bc2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/cff3bc2)) +* Change matplotlib to pdf output (should solve issue when x-server is disconnected) ([c5ddfa1](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/c5ddfa1)) +* Issue with using contactmap on the cluster (plt.subplot fail) ([f2ac0b3](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/f2ac0b3)) + + + +<a name="0.1.4-dev1"></a> +## <small>0.1.4-dev1 (2016-01-20)</small> + +* Update logger infos in contactmap section ([87fbb59](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/87fbb59)) + + + +<a name="0.1.4"></a> +## <small>0.1.4 (2016-01-20)</small> + +* Bug fixe: wrong arguments for contactmaplot... ([381475a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/381475a)) + + + +<a name="0.1.3-dev2"></a> +## <small>0.1.3-dev2 (2016-01-20)</small> + +* Version number following git tag system ([bf6fec2](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/bf6fec2)) +* Version number following git tag system ([850c70a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/850c70a)) + + + +<a name="0.1.3-dev1"></a> +## <small>0.1.3-dev1 (2016-01-19)</small> + +* Prefix argument (contactmap) ([22e21af](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/22e21af)) + + + +<a name="0.1.3"></a> +## <small>0.1.3 (2016-01-19)</small> + +* Bug fix: sc_sc contactdef ignored ([50b2839](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/50b2839)) + + + +<a name="0.1.2"></a> +## <small>0.1.2 (2016-01-18)</small> + +* Bug fixe: error when using only one contactfilter ([ac09277](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/ac09277)) + + + +<a name="0.1.1"></a> +## <small>0.1.1 (2016-01-18)</small> + +* bug fixes when template or contactfilter fields are empty in ini file ([34b074a](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/34b074a)) + + + +<a name="0.1.0"></a> +## 0.1.0 (2016-01-18) + +* Initial commit ([35d8304](https://gitlab.pasteur.fr/bis-aria/Ariaec/commit/35d8304)) + + + diff --git a/DEVELOPERS.md b/DEVELOPERS.md index c1980a9be57cf1c733d28c63116f691cc8f78665..2541b16b69c719f1b1d17f19653007b2c4b44bfa 100644 --- a/DEVELOPERS.md +++ b/DEVELOPERS.md @@ -8,7 +8,7 @@ This document describes how to set up your development environment to build, test and explains the basic mechanics and conventions adopted since version 0.1. -## <a name="tests"> Running Tests +## <a name="tests"></a> Running Tests ### <a name="unit-tests"></a> Running the Unit Test Suite diff --git a/Dockerfile b/Dockerfile index fea871984b6d4e83de28cbc4508789572b43592a..e90241f11af2b043299a10b4068ba435bfe685f2 100644 --- a/Dockerfile +++ b/Dockerfile @@ -5,9 +5,8 @@ RUN yum install -y epel-release RUN yum install -y python2-pip python-devel gcc make git RUN curl --silent --location https://rpm.nodesource.com/setup_8.x | bash -; yum -y install nodejs -RUN npm install -g --save-dev @commitlint/{cli,config-conventional} +RUN npm install -g --save-dev @commitlint/{cli,config-conventional}; npm install -g conventional-changelog-cli RUN echo "module.exports = {extends: ['@commitlint/config-conventional']};" > commitlint.config.js -RUN npx yarn add husky --dev RUN pip install --upgrade pip ; pip install --upgrade setuptools; pip install sphinx; pip install numpy; pip install matplotlib; pip install coverage; pip install pytest; pip install pytest-cov @@ -17,3 +16,4 @@ RUN mkdir build-aria ADD aria /build-aria/aria ADD *.py PKG-INFO /build-aria/ RUN cd build-aria && pip install .; npm install --save-dev husky +RUN npx yarn add husky --dev diff --git a/package.json b/package.json index c437718744867b3841ad045c2f4a18dafef59900..fa1c8674374092fcbd9852dc09ac9803ec97d173 100644 --- a/package.json +++ b/package.json @@ -1,14 +1,15 @@ { "name": "ariaec", - "version": "1.0.0", "description": "===================================================== de Novo Ambiguous Restraints for Iterative Assignment =====================================================", "main": "index.js", "directories": { "doc": "docs" }, "scripts": { + "precommit": "conventional-changelog -r 0 -o CHANGELOG", "test": "echo \"Error: no test specified\" && exit 1", - "commitmsg": "commitlint -e $GIT_PARAMS" + "commitmsg": "commitlint -e $GIT_PARAMS", + "changelog": "conventional-changelog -p angular -i CHANGELOG.md -s -r 0" }, "repository": { "type": "git", @@ -19,7 +20,8 @@ "devDependencies": { "@commitlint/cli": "^6.1.3", "@commitlint/config-conventional": "^6.1.3", - "husky": "^0.14.3" + "husky": "^0.14.3", + "standard-version": "^4.3.0" }, "dependencies": {} }