CitrineInformatics/pif-dft issues and pull requests

#86 - Bugfix: handle more verbose output from recent QE versions

Pull Request - State: closed - Opened by hegdevinayi almost 5 years ago - 1 comment

#85 - Put an upper bound on the ase version

Pull Request - State: closed - Opened by maxhutch about 5 years ago

#84 - Switch to Function Decorators to Note Parsing Operations

Issue - State: open - Opened by WardLT over 5 years ago

#83 - Resync develop

Pull Request - State: closed - Opened by maxhutch almost 6 years ago

#82 - Release 1.1.0: parse the atom counts and volumes

Pull Request - State: closed - Opened by maxhutch about 6 years ago - 1 comment

#81 - Parse number of atoms, volumes

Pull Request - State: closed - Opened by hegdevinayi about 6 years ago - 4 comments

#80 - Resync develop

Pull Request - State: closed - Opened by maxhutch over 6 years ago

#79 - Moved VASP-related settings to VASP parser

Pull Request - State: open - Opened by WardLT over 6 years ago

#78 - Release: 1.0.0

Pull Request - State: closed - Opened by maxhutch over 6 years ago

#77 - Outcar bugfix

Pull Request - State: closed - Opened by WardLT over 6 years ago - 2 comments

#76 - Added ability to filter which files a parser can read

Pull Request - State: closed - Opened by WardLT over 6 years ago - 8 comments

#75 - Made detection of NION, NKPTS more robust

Pull Request - State: closed - Opened by WardLT over 6 years ago - 1 comment

#74 - exclude "._*" files created by OSX

Pull Request - State: closed - Opened by saurabh02 over 6 years ago

#73 - Support "convert" for VASP calculations that only include an OUTCAR

Pull Request - State: closed - Opened by WardLT over 6 years ago

#72 - Handle parsing OUTCAR files that have extensions

Pull Request - State: closed - Opened by WardLT over 6 years ago - 2 comments

#71 - Change API for 'If From' Method of Parsers

Pull Request - State: closed - Opened by WardLT over 6 years ago - 3 comments

#70 - correct wavelength calculation and units

Pull Request - State: closed - Opened by saurabh02 over 6 years ago

#69 - minor changes in Wien2k parser

Pull Request - State: closed - Opened by saurabh02 over 6 years ago - 2 comments

#68 - minor bug fix -> add stress function to results

Pull Request - State: closed - Opened by saurabh02 over 6 years ago

#67 - Bug fix -> ignoring remaining setting and result functions, also a left out result function (?)

Pull Request - State: closed - Opened by saurabh02 over 6 years ago

#66 - Wien2k -> skip composition parsing

Pull Request - State: closed - Opened by saurabh02 over 6 years ago - 2 comments

#65 - Add Wien2k

Pull Request - State: closed - Opened by saurabh02 over 6 years ago - 4 comments
Labels: not-yet

#64 - Parse the total magnetization using dftparse

Pull Request - State: closed - Opened by maxhutch almost 7 years ago

#63 - Resync develop

Pull Request - State: closed - Opened by maxhutch almost 7 years ago

#62 - Release: 0.3.1

Pull Request - State: closed - Opened by maxhutch almost 7 years ago

#61 - Fixing abinit test failures

Pull Request - State: open - Opened by maxhutch almost 7 years ago - 2 comments

#60 - Support for pypif 2.x.x

Pull Request - State: closed - Opened by maxhutch almost 7 years ago

#59 - Resync develop

Pull Request - State: closed - Opened by maxhutch almost 7 years ago

#58 - Release: 0.3.0

Pull Request - State: closed - Opened by maxhutch almost 7 years ago

#57 - Adding bandgap parser based on EIGENVAL file

Pull Request - State: closed - Opened by maxhutch about 7 years ago - 1 comment

#56 - Adding the density to the VASP and PWSCF parsers

Pull Request - State: closed - Opened by maxhutch about 7 years ago - 1 comment

#55 - Version bump

Pull Request - State: closed - Opened by maxhutch about 7 years ago

#54 - Release: 0.2.0

Pull Request - State: closed - Opened by maxhutch about 7 years ago

#53 - Only ask for one quality report per test run

Pull Request - State: closed - Opened by maxhutch about 7 years ago

#52 - Use OUTCAR, not INCAR, to detect VASP files

Pull Request - State: closed - Opened by WardLT about 7 years ago - 3 comments

#51 - Move some of the parsing responsibility into a separate package

Pull Request - State: closed - Opened by maxhutch about 7 years ago - 2 comments

#50 - Manual integration of the ase code from @ajmedford

Pull Request - State: open - Opened by maxhutch about 7 years ago
Labels: not-yet

#49 - Removing Dockerfile and building out descriptions

Pull Request - State: closed - Opened by maxhutch about 7 years ago

#48 - Handing missing energy in QE parser to support non-self-consistent calculations

Pull Request - State: closed - Opened by maxhutch about 7 years ago - 1 comment

#47 - Merge ASE-based espresso parser from medford-group

Pull Request - State: open - Opened by maxhutch about 7 years ago - 3 comments

#46 - Release/0.1.8

Pull Request - State: closed - Opened by maxhutch about 7 years ago

#45 - Release: 0.1.8

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#44 - Bugfix: update pypif behavior

Pull Request - State: open - Opened by maxhutch over 7 years ago

#43 - Stopgap: just pin to an older pypif version

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#42 - Support as Citrine ingest engine

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#41 - `method` deprecated in favor of `methods`

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#40 - Adding an entrypoint to use pif-dft as a dice converter

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#39 - Method and software should be lists

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#38 - Move requests to extras

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#37 - "requests" module was not a prereq. Modified setup.py <EOM?

Pull Request - State: closed - Opened by karanprime over 7 years ago - 2 comments

#36 - Version bump

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#35 - Release 0.1.7

Pull Request - State: closed - Opened by maxhutch over 7 years ago - 1 comment

#34 - Adding quality score as a scalar value

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#33 - Used the wrong password; fixed

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#32 - Deployment failed; let's try again

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#31 - Version bump

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#30 - Release 0.1.4

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#29 - Adding deployment info to travis

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#28 - Adding api docs with sphinx

Pull Request - State: closed - Opened by maxhutch over 7 years ago - 1 comment

#27 - Updating testing config to include 3; readme

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#26 - quality report release

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#25 - Forgot to trim the report path

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#24 - Adding outcar, poscar, and incar files

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#23 - Feature/quality report

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#22 - Feature/web

Pull Request - State: closed - Opened by kjaym over 7 years ago

#21 - log info

Pull Request - State: closed - Opened by kjaym over 7 years ago

#20 - Merge pull request #19 from CitrineInformatics/feature/web

Pull Request - State: closed - Opened by kjaym over 7 years ago

#19 - Feature/web

Pull Request - State: closed - Opened by kjaym over 7 years ago

#18 - use os.makedirs, not os.mkdir

Pull Request - State: closed - Opened by kjaym over 7 years ago

#17 - remove extra log statement

Pull Request - State: closed - Opened by kjaym over 7 years ago

#16 - Develop

Pull Request - State: closed - Opened by kjaym over 7 years ago

#15 - add requirements for flask/gunicorn

Pull Request - State: closed - Opened by kjaym over 7 years ago

#14 - method name in app

Pull Request - State: closed - Opened by kjaym over 7 years ago

#13 - Develop

Pull Request - State: closed - Opened by kjaym over 7 years ago

#12 - working web service locally

Pull Request - State: closed - Opened by kjaym over 7 years ago

#11 - Adding forces and positions to output for vasp

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#10 - The chemical formula was missing

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#9 - Returning None when no DOSCAR is present

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#8 - Update to reference new rigid pifs

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#7 - Get codeship working

Pull Request - State: closed - Opened by maxhutch over 7 years ago - 4 comments

#6 - Fixing some python3 syntax; adding tests

Pull Request - State: closed - Opened by maxhutch over 7 years ago

#5 - Data de-dedup

Issue - State: open - Opened by maxhutch over 7 years ago

#4 - working with tarball

Pull Request - State: closed - Opened by kjaym almost 8 years ago

#3 - Support python 3

Issue - State: closed - Opened by maxhutch almost 8 years ago - 1 comment
Labels: enhancement

#2 - Make DOSCAR optional

Issue - State: closed - Opened by maxhutch almost 8 years ago - 1 comment
Labels: enhancement

#1 - First Prototype Version

Pull Request - State: closed - Opened by WardLT about 8 years ago

GitHub / CitrineInformatics/pif-dft issues and pull requests