Commits · 7576fccc918137520ee9834bc3e6ccdfdeeec7d6 · Niccolo.Ricardi / CCJob

25 Aug, 2021 2 commits
- ccp=True for get_nbas · 7576fccc
  Niccolo.Ricardi authored Aug 25, 2021
  
  7576fccc
- minor changes to get_nbas · 378d392b
  Niccolo.Ricardi authored Aug 25, 2021
  
  378d392b
23 Aug, 2021 4 commits
- extras is handled properly · 109b23d8
  Niccolo.Ricardi authored Aug 23, 2021
  
  109b23d8
- fixed mistake in copy_density · 7b8ad7c5
  Niccolo.Ricardi authored Aug 23, 2021
  
  7b8ad7c5
- no equal sign in fde. correct updating of import · cb9be4f6
  Niccolo.Ricardi authored Aug 23, 2021
  
  cb9be4f6
- no equal sign in fde. debug printout · a33bd18a
  Niccolo.Ricardi authored Aug 23, 2021
  
  a33bd18a
20 Aug, 2021 1 commit
- solved issues with copy_density, dealing with alpha_only files frag_?_HF_ME.txt · 4be7accb
  Niccolo.Ricardi authored Aug 20, 2021
  
  4be7accb
19 Aug, 2021 1 commit
- ccpjson_default in get_nbas · a1a2fdc5
  Niccolo.Ricardi authored Aug 19, 2021
  
  a1a2fdc5
16 Aug, 2021 1 commit
- removed useless create_folder argument in run_job · ff3ad714
  Niccolo.Ricardi authored Aug 16, 2021
  
  ff3ad714
13 Aug, 2021 1 commit
- making sure path_B in macrocycles is always defined · 9eaea48a
  Niccolo.Ricardi authored Aug 13, 2021
  
  9eaea48a
10 Aug, 2021 2 commits
- superflous keyword in rem_kw · ec9ad2e3
  Niccolo.Ricardi authored Aug 10, 2021
  
  ec9ad2e3
- logchdir logs the changing of directory · e4624074
  Niccolo.Ricardi authored Aug 10, 2021
  
  e4624074
07 Aug, 2021 7 commits
- same story for macrocycles · 8a50d1d0
  Niccolo.Ricardi authored Aug 07, 2021
  
  8a50d1d0
- some mishap. copying densities only if A/B_init and it==0 · 5794e232
  Niccolo.Ricardi authored Aug 07, 2021
  
  5794e232
- printlevel default is 20/info · 83792090
  Niccolo.Ricardi authored Aug 07, 2021
  
  83792090
- improvements 1 · 532a6b48
  Niccolo.Ricardi authored Aug 07, 2021
  
  532a6b48
- attempt 3 · 4935c32e
  Niccolo.Ricardi authored Aug 07, 2021
  
  4935c32e
- second attempt · 6d5dde60
  Niccolo.Ricardi authored Aug 07, 2021
  
  6d5dde60
- first attempt at logging · 94f5cd4c
  Niccolo.Ricardi authored Aug 07, 2021
  
  94f5cd4c
06 Aug, 2021 11 commits
- thought I did so, but energies as list, not array · 7ca6b0a8
  Niccolo.Ricardi authored Aug 07, 2021
  
  7ca6b0a8
- thought I did so, but last_output_A properly · 03e8015c
  Niccolo.Ricardi authored Aug 07, 2021
  
  03e8015c
- full path for en_file at the begining · adc8863a
  Niccolo.Ricardi authored Aug 07, 2021
  
  adc8863a
- no # in comments in np.savetxt · 26e38038
  Niccolo.Ricardi authored Aug 07, 2021
  
  26e38038
- creating folder on time · f5a94212
  Niccolo.Ricardi authored Aug 06, 2021
  
  f5a94212
- I/O of matrices · f11ec8c8
  Niccolo.Ricardi authored Aug 06, 2021
  
  f11ec8c8
- path handling issue. should be fixed · 305a9af5
  Niccolo.Ricardi authored Aug 06, 2021
  
  305a9af5
- nbas from correct output · d889e15a
  Niccolo.Ricardi authored Aug 06, 2021
  
  d889e15a
- np.loadtxt: fixed issue if single value · 99f997e6
  Niccolo.Ricardi authored Aug 06, 2021
  
  99f997e6
- sp.call needs shell=True · a74283e4
  Niccolo.Ricardi authored Aug 06, 2021
  
  a74283e4
- restart of iterative. oughta work · ab0eb8ff
  Niccolo.Ricardi authored Aug 06, 2021
  
  ab0eb8ff
05 Aug, 2021 10 commits
- not sure, prolly minor · de117e86
  Niccolo.Ricardi authored Aug 05, 2021
  
  de117e86
- updating meta_status FT, minor issue MC · 8ee56566
  Niccolo.Ricardi authored Aug 05, 2021
  
  8ee56566
- more iteration stuff · e530e9c1
  Niccolo.Ricardi authored Aug 05, 2021
  
  e530e9c1
- printing iteration · 0ee280f5
  Niccolo.Ricardi authored Aug 05, 2021
  
  0ee280f5
- switching fragments · b74ef8f8
  Niccolo.Ricardi authored Aug 05, 2021
  
  b74ef8f8
- expansion always defined · d6fbe9c9
  Niccolo.Ricardi authored Aug 05, 2021
  
  d6fbe9c9
- get_nbas called in a wrong way · ad07a90e
  Niccolo.Ricardi authored Aug 05, 2021
  
  ad07a90e
- no = in fde section · ec14bb7d
  Niccolo.Ricardi authored Aug 05, 2021
  
  ec14bb7d
- extras handed properly, minor change in templates · 3953f543
  Niccolo.Ricardi authored Aug 05, 2021
  
  3953f543
- fixed Nbas not obtained for header, alpha_only specified · bf58ea86
  Niccolo.Ricardi authored Aug 05, 2021
  
  bf58ea86