forked from potfit/potfit
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathCHANGELOG
665 lines (543 loc) · 22.7 KB
/
CHANGELOG
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
20200517
- add support for LAPACK as an alternative to MKL
20190811
- add new parameter "lammpspotsteps" which defines the number of sampling
points when writing LAMMPS potentials
20190810
- properly handle CRLF input files (with warnings)
- remove debug log line and add missing newline
- fix invalid memory access for punishment pointer
- only print error message when cannot print LAMMPS potential
20190716
- Fix crash when using diff_evo with a huge number of atoms
20190714
- Fix wrong KIM values when using more than one configuration
20190623
- Fix crash with OpenKIM and models which use Integer parameters
- Fix short distance error when writing a LAMMPS ADP potential
20190618
- Fix analytic potential functions "mishin" and "gljm"
20190610
- Fix invalid function pointers for APOT potentials using MPI parallelization.
- Fix crash when terminating MPI calculations.
- Fix crashes when using multiple configurations with KIM potentials.
20190419
- Add support for writing PAIR potentials in LAMMPS format.
20190331
- Update to latest OpenKIM API v2.0.2.
20190325
- Add basic support for OpenKIM v2.0 API, version 1.0 is no longer supported.
Support for MPI is not yet available.
20180923
- Replace 'dist' option with 'bindist', functionality is the same.
'dist' is too confusing and is completely unrelated to the regular pair distribution file.
Instead it creates a binned pair distribution of the potential access with respect to
the provided tabulated potentials.
20180909
- Remove support for ACML. For details see https://github.com/potfit/potfit/issues/43
20180709:
- Fix stiweb and tersoff potentials when used together with global parameters
20180226:
- Disable LAMMPS output for MEAM potentials, which is currently not implemented properly
20180214:
- If there are no atoms inside a potential interaction range potfit will now report an error
- Added tests for minimal distance calculation
=======================================================
potfit-next
+ completely rewrote internal potfit data structure
+ move source code into src directory
potfit-0.7.1 (20141127)
+ remove the version.h file, it caused too much trouble
+ make vasp2force compatible with VASP version 5 OUTCAR files
+ fix output of LAMMPS potential tables
+ small bugfixes
potfit-0.7.0 (20140123)
+ add global scaling parameter (UNTESTED)
+ add tbeam interaction
+ remove WZERO and PARAB options
+ add modified tersoff potential
+ remove NEWSCALE option
+ remove NORESCALE option, rescaling is now no longer enabled by default
enable it with the RESCALE option
+ bump copyright to 2014
potfit-0.6.0 (20130821)
+ merge MEAM implementation of Jeremy Nicklas (Ohio State University)
+ add Stillinger-Weber potential (option stiweb)
+ add Tersoff potential (option tersoff)
+ remove compatibility mode
+ update diagnostic messages and errors to be more clear
+ most of the helper scripts in the util directory have been rewritten in python
potfit-0.5.3 (20130625)
+ fix building in 32bit environments
+ support latest versions of icc and mkl
+ renamed cbb potential to kawamura
potfit-0.5.2 (20130301)
+ EAM potentials can now be used together with electrostatics (COULOMB or DIPOLE)
+ fixed bug in rescale for pot 4 (reported by Andreas Ruehl)
+ fixed bugs in functions.c (reported by Albert Iskandarov)
+ fixed bug with box of contributing particles
potfit-0.5.1 (20120913)
+ add support for writing LAMMPS potentials (EAM and ADP for now)
+ [BUG] fix invariant potentials, should be working correctly now
+ [BUG] fix recognition of elements with a single letter
+ add support for "box of contributing particles"
+ bump copyright to 2012
+ [BUG] fix MPI_Gatherv error
+ add support for ACML5
potfit-0.5 (20111216)
+ fix invariant chemical potentials
+ errors for short distances are now more clear
+ rms for forces is now calculated correctly
+ fix wrong element detection in config.c
+ new internal initialization method for analytic potential functions
+ don't move the binary if BIN_DIR is empty
+ validate parameters from parameter file after initialization
+ add auto_t feature for simann, enable with "anneal_temp auto"
+ the error sum is now calculated as w*d^2 and no longer as (w*d)^2
+ added the proper citations to most of the analytic potential functions
+ [APOT] the pohlong potential has been renamed to "bjs" to credit the original author
pohlong can still be used for compatibility with older potential files
+ fixed a bug where not the latest value of the global parameters was used to write the
imd potentials
+ add compatibility mode for old (w*d)^2 error sum, enable with compat flag
+ adjust copyright years to 2011
+ lots of code clean-up
+ move analytic function to their own header file
+ abort if anneal_temp is missing in parameter file
+ update comments
+ revert the r=0 fix in spline calculation
+ make simann the default algorithm for all potentials, evo is still
available via _evo_ compile option
+ comments are now allowed in potential files between blocks, starting with #
+ [ADP] fix writing for the quadrupole potential for systems with more than one atom type
+ [APOT] fix bug with chemical potentials and global parameters
+ [EVO] change initialization for tabulated potentials
+ timing information is now shown if output_prefix is not set
dipole
+ enhanced output for dipole-convergency
+ elstat parameter dp_kappa can now be optimized
+ new outout coul2imd now available
+ new short-range potential (Buckingham) now available for electrostatic
--> POTFIT-20101207 released
devel-20101207
+ properly check for the correct potential types
+ remove some unneeded variables
devel-20101201
+ increase the epsilon for the powell_lsq from 0.0001 to 0.001
+ added line numbers for errors in config files
+ error() and warning() functions can now be used with arguments like printf
devel-20101122
+ change weights once more from w*d^2 to (w*dx)^2
+ adjust dummy constraints output for console
+ limit number of cpus to nconf
devel-20101108
+ revert the normalization of energy and stress weights
+ small technical changes
dipole-20101025
+ COULOMB and DIPOLE are now working with mpi
devel-20101018
+ fix strcpy bug with stresses
+ cutoff radius for embedding function is now read from potential file
+ energy and stress weight normalized:
if both are set to 1. then the energy is equally
weighted as the forces and as the stresses
(effectively the squared energy difference is multiplied by
eng_weight * 3 * atoms_in_configuration)
+ added timing information from dipole tree
devel-20101006
+ remove some redundant header files
+ many bugs in new optimization algorithm fixed
devel-20101004
+ add exp_plus potential
+ sorted potfit.h and added a few comments, read_apot_table -> read_pot_table0
+ differential evolution is now the default optimization algorithm,
simulated annealing can be used with simann compile option
dipole-20101004
+ new outputfiles: coulomb-potential-tables
devel-20101001
+ ADP is now available for tabulated potenials, format 3 or 4
+ [APOT] check potentials for nan
+ added NDEBUG flag, enabling the use of assert's for debugging
+ [APOT] add mishin adp potentials, not quite easy to handle
+ implemented self-adjusting control parameters for diff_evo
+ new stopping criterion for diff_evo, replaced evo_width by evo_threshold
--> POTFIT-20100928 released
trunk-20100928
+ [APOT] fix severe bug with imd potentials
trunk-20100920
+ adjust evo abortion criterion
+ fix force2imd script, is now consistent with potfit config numbering
+ [APOT] adjust ccb potential function to include all parameters
+ the version info is now more precise
+ [vasp2force] remove warning about single atom energy if -e is not given
dipole-20100831
+ Option DIPOLE now calculates the exactly same induced dipole moments and
fields within the self-consistent iteration as IMD
dipole-20100830
+ Option DIPOLE now calculates the exactly same forces, energies and stresses
as IMD
dipole-20100825
+ Option COULOMB now calculates the exactly same forces, energies and stresses
as IMD
dipole-20100817
+ last alignments with IMD
dipole-20100816
+ Option MONOPOLE renamed as COULOMB (adapted to IMD)
+ charge neutrality now provided
--> POTFIT-20100812 released
trunk-20100812
+ make endpot optional, is set to ${startpot}_end it not given
+ change i386 profile to i586
+ remove a few commented lines that are not necessary any more
+ set reasonable inital values for starting parameters
+ [APOT] add cbb potential to potfit and makeapot
+ add flagfile interruption to evo and remove unneeded variables
+ remove unneeded header files as well
+ adjust diff_evo parameters
trunk-20100810
+ strip even more (comments)
dipole-20100809
+ split option DIPOLE in MONOPOLE and DIPOLE, thereby MONOPOLE is implied by DIPOLE
+ uf (use forces) can now be used in connection with electrostatic forces
+ option FWEIGHT now works with options MONOPOLE and DIPOLE
+ all tail-functions are now evaluated without splines in order to have
accurate derivations
devel-20100809
+ final commit before next release
+ evolutionary algorithm now restarts if average==best
+ fix Makefile for gcc profiles
dipole-20100804
+ Self energy terms added
+ all splines for electrostatic tail-functions are now evaluated once only
+ shifts changed from (r-r_cut) to 1/2*(r^2 - r_cut^2) (adapted to IMD)
+ output-file Dipol_convergency is now available
devel-20100730
+ more optimization flags for icc and gcc
+ adjust comments to c-style
+ remove openmp
+ Makefile updated
+ [APOT] add support for ACML for analytic functions
dipole-20100729
+ last loop added for dipole calculation
dipole-20100729
+ tail of dipole potential -> all electrostatic potential-tails (five) implemented
devel-20100726
+ strip binaries
+ clean up Makefile, many old targets removed, 4 targets remaining
+ IMDSYS has been removed, set your system in the Makefile
trunk-20100726
+ [ADP] fix? force calculation
+ [APOT] fix punishments with invariant potentials
dipole-20100713
+ tail of coloumb-dipole potential
+ full dipole table now initializing
trunk-20100709
+ [APOT] reduce number of sampling points for analytic potentials
+ [APOT] makeapot now writes the correct potential type
+ [APOT] fixed a bug with cp and globals
+ don't write errors if the weight is 0 for energy or stress
+ [APOT] update NOPUNISH target a little bit
dipole-20100707
+ third loop in calc_forces_dipole
dipole-20100705
+ splines for tail of coulomb-potential
dipole-20100702
+ monopole enhancement done
dipole-20100630
+ dipole output
+ energy conserving shift for ms-potential
+ new properties static field and short-range dipole moment added to atom_t
trunk-20100623
+ change indent mode a little bit
this changes many lines, so put it in an extra commit
trunk-20100623
+ Makefile: exit if there is no compiler available
+ [APOT] globals can now also be fixed
+ force data is now separated by 2 blank lines, makes scatterplots for single configs easy
devel-20100610
+ [APOT] make punishments for apot optional
+ there is now (again) a limit on the size of the directional vectors v in simann
trunk-20100609
+ revert simann changes from 201005012
+ update plotapot script for adp potentials
+ update GPL notice
+ add new analytic functions and update old ones
trunk-20100531
+ adapt force routines to new col system
trunk-20100525
+ make scripts executable
+ fix conf_weights for stresses
adp-20100528
+ fix conf_weight for stresses
+ adp is now working with mpi
+ save coloumns for interactions, untested with tabulated potentials for now
adp-20100527
+ adp should now be complete, mpi still missing
bzr-20100512
+ moved files from *_r.* to *.*, all types are double, include header for bracketing
+ fix warnings when compiling with debug flag
+ simann now counts all new parameters as an attempt, even if they were out of bounds
+ optimize evo output
+ properly initialize the dSFMT prng
bzr-20100510
+ removed some commented code
+ make the order of chemical potentials, globals and other stuff in the potential file
arbitrary
+ switch random number generator to double precision Fast Mersenne Twister (dSFMT)
this has not been tested on other platforms
+ move normdist to utils.c, it is used in simann.c and diff_evo.c
+ remove potscale and oldcode completely
+ move update_slots to an earlier point of execution time, only root does it now
+ remove pot_list completely
+ change MAXNEIGH to dynamic array
+ only save new neighbors, speeds up the optimization significantly
calculate forces with actio=reactio
<<<<<<< TREE
=======
bzr-20100429
+ new functions and loops added for dipole calculation
>>>>>>> MERGE-SOURCE
bzr-20100426
<<<<<<< TREE
+ re-add MEAM part
=======
+ re-add DIPOLE part
>>>>>>> MERGE-SOURCE
bzr-20100426
+ start migration to bazaar vcs
+ prepare trunk:
removed .revisions file
moved potscale to util directory
removed html directory
merged smooth.c into functions.c
remove MEAM, ADP and DIPOLE parts
remove all references to format5
bzr-20100429
+ new functions and loops added for dipole calculation
CVS-20100422
+ final updates
+ remove charge-extension for ms- and lj-potential
CVS-20100420
+ remove DEBUG_FORCES from pair and eam force calculation
+ prepare for release, minor changes
CVS-20100416
+ import force_adp.c, energy is working, forces are still missing
+ stens -> sym_tens
CVS-20100415
+ new force-file forces_dipole.c added needed for option DIPOLE
CVS-20100414
+ [APOT] chemical potentials are now disabled by default, can be enabled with
"enable_cp 1" in parameter file
+ potfit now forces the correct ntypes-setting in the parameter file
+ new information in potential files: #T <interaction>, e.g. #T EAM
+ new potential morse-stretch added
+ charge-extension for ms- and lj-potential
+ option DIPOLE implemented (including new parameters, calc_forces_dipole)
CVS-20100408
+ Actually, there are elements with only one letter
CVS-20100330
+ vektor -> vector
+ first preparations for ADP potentials
+ fix seed option, it actually never worked
CVS-20100312
+ fix simann for tabulated potentials
CVS-20100224
+ add d_eps parameter as an error margin in powell_lsq, can be set in param file
via d_eps
+ write error report to a file (output_prefix.error)
grep for "RMS" for force, energy, stress rms-error and total error sum in one line
+ cleaned up header file potfit.h
+ flagfile will be deleted if fit is terminated
+ [APOT] the punishment for bad parameters is controlled via "apot_punish" in parameter file
default value is 0
This applies only to restrictions, not for parameters out of bounds !
CVS-20100218
+ bump copyright years to 2010
+ [APOT] add a few new analytic potential functions
CVS-20100204
+ [MEAM] initial commit
CVS-20100204
+ [APOT] added support for global parameters, beta stage
+ [APOT] write correct embedding function for imd potentials
+ [APOT] fix parameter check
+ [general] more code cleanup, add some comments
CVS-20100125
+ split up force calculation in different files
+ update Makefile for EAM/MEAM and PAIR targets
+ [APOT] make imd potentials more consistant
+ [APOT] fix periodic parameters with smooth cutoff
CVS-20100111
+ [APOT] use new cutoff function
+ general code cleanup, hopefully everything still works as expected
+ only compile sources needed for the selected targets
+ make mkl default for x86_64-gcc
CVS-20091216
+ added option to assign different weights to configurations with #W option
+ fixed stress output
+ last stable version before major changes are commited (new cutoff, adp and maybe meam)
CVS-20091208
+ [APOT] fix invariant potentials
CVS-20091202
+ fix more uninitialized values
+ [APOT] fix rare segfault with universal function
+ evolution algorithm polished
CVS-20091120
+ [APOT] fix punishments for pair potentials
+ fix some memory leaks (experimental, may break mpi)
+ [APOT] add evolutionary algorithm for testing purposes (activate with _evo target)
+ fix uninitialized values
CVS-20091012
+ don't write punishments if opt=0
+ [APOT] fix cp_ detection with element names
CVS-20090925
+ [APOT] more fixes for EAM
+ [APOT] fix spline calculation
+ minor code cleanups
+ [APOT] fix range for embedding function in plot files
+ [APOT] fix mpi with new grad function
CVS-20090912
+ fix compilation without EAM
+ [APOT] be quiet about compnodes if no cn is found in potential file
+ [APOT] improve cp_ and cn output in potential files
+ [APOT] read arbitrary lines of comments
+ [APOT] write cutoff function to potential file
+ temporary fix for spline extrapolation
+ [APOT] fix invstep for potentials
+ [APOT] fix next severe eam bug, how could this ever work?
CVS-20090902
+ [APOT] clean up internal punishments
+ pointers to important positions in force-vector added
+ improved output of punishment constraints
+ [apot] fix eopp parameter check
CVS-20090831
+ print error messages to stderr (setup)
CVS-20090819
+ [APOT] fix severe _sc bug
+ [APOT] override manual input for embedding function cutoff
+ be more precise about unexpected end of files
+ [APOT] fix _sc detection
+ [APOT] adjust imd-output to new cutoff
CVS-20090717
+ code cleanup in forces.c
+ add punishments to force-array for powell_lsq
CVS-20090706
+ potfit writes the #C line also for potentials of format 3+4
+ fix element detection for configurations containing only 1 element
+ more fixes for element and configuratiion mismatch detection
+ removed code for increased cutoff completely, cubic cutoff function always cuts at rcut
+ [APOT] fix punishment for "universal"
CVS-20090616
+ new build target FORCES - prints out every force calculated, so be very careful about
logging, only recommended for runs without optimization
(FORCES is only active in combination with DEBUG)
+ [APOT] added new potential and some tweaks for optimizaion
+ added some units to the rms error
+ potfit no longer reads and prints configuration names
+ new script available: list_config.sh - reads vasp2force comments from force files
and displays them with the corresponding potential number
+ potfit now reports any punishments in the error report, if there are any
+ new terminating criterion for simann: now depending on the relative change of F and Fopt
CVS-20090603
+ [APOT] added function to check parameters for some additional constraints
+ [APOT] moved punishment to extra function and add eopp punishment
+ [APOT] initialize splines for eam correctly
CVS-20090515
+ added support for cells smaller than cutoff radius
+ added support for chemical species via #C in config and potential files
+ [APOT] smooth_cutoff is now using a cubic polynomial instead of a parabola
that makes it a lot more stable regarding the cutoff radius
CVS-20090513
+ [MPI] fixed a bug that ended in an endless loop if an error was
encountered before the first broadcast
+ the radial distribution output now states how many functions it contains
+ [APOT] the plotapot script now reads how many rad. dist. there are
+ [APOT] fixed a bug with potentials not using _sc
+ replaced end{force,energy,stress} by output_prefix
the files "output_prefix".{force,energy,stress,rho_loc,punish} will be written if present
else the output will be redirected to stdout
+ the force file now shows the atomtype
CVS-20090421
+ [APOT] fixed parameters (pmin==pmax) are now really fixed
+ [APOT] lots of eam bugs fixed
CVS-20090414
+ [APOT] first (working) EAM implementation - needs lots of testing
+ [APOT] don't use rcut
+ [APOT] always enable -DNORESCALE (only important for EAM)
CVS-20090408
+ [APOT] update compnodes script with -n option (only shows compnodes)
+ [APOT] add makeapot script to generate analytic potential files easily
+ add option to write energy output to file (endenergy)
+ potfit now reads the comments from the vasp2force.sh script and
assigns the names to the potentials
+ [APOT] update "_" detection for potentials
+ fix mindist for ntypes > 2
+ vasp2force.sh does not need POSCAR anymore, it's optional now
+ added pot_index to iterate through potentials
+ [APOT] fix bug with disable_cp ending up in an infinite loop
+ [APOT] added MPI-parallelisation
CVS-20090312
+ [APOT] composition nodes were completely broken, fix that
+ [APOT] compnodes utility to calculate some composition nodes
CVS-20090306
+ output for stress can now be written to a file as well
+ [APOT] fixed potentials without _sc option
+ [APOT] added composition nodes to chemical potentials (only 2d)
CVS-20090216
+ fix rms error for energy-weight
+ [APOT] only write new potential after step adjustment
+ [APOT] the first step of a newly read potential was always wrong
+ don't write end_pot if there was no optimization
+ some cleanup for the error output
+ write unweighted energies and stresses
+ [APOT] added new potentials, for details see web page
CVS-20090210
+ [ACML] Updated compiler flags for acml, gcc...
CVS-20090116
+ [APOT] reworked the validate part
+ [APOT] enabled MPI support for apot, not tested yet, probably broken by chemical potentials
+ [APOT] added chemical potentials to the fit parameters
+ added na_typ variable, that holds the number of atoms per atomtype
+ write force data to file if endforce is given in parameter file
+ added option to write radial pair distances
+ [APOT] cp_# parameters in potential files are now ignored if disable_cp=1
+ [APOT] apot now displays rcut as cutoff and no longer the end of the potential
+ [APOT] added radial distribution to awk script
+ [APOT] fix bug where potential output was always smoothed
+ added rms errors for forces, energies, stress
+ [APOT] the awk script now accepts radial distributions as well
CVS-20081201
+ [APOT] new_slots should now be a lot faster since we only update if there actually
is a new parameter or a new cutoff radius
+ [APOT] Improved awk script to read an arbitrary number of potential files
+ [APOT] some minor tweaks in the SA-algorithm, mainly for speed purposes
+ [APOT] fixed bug with temporary potential files, now the current potential
and not the past one is written to the tempfile
+ new variable double *calc_list that stores the parameters
the potential in the calc_table was generated from
CVS-20081126
+ [APOT] Added an awk script to convert apot potentials to gnuplot format
+ [APOT] A new validate function to check the generated potentials has
been implemented
+ [APOT] Removed precomputed power-tables
+ [APOT] Completely rewritten the smooth-cutoff option (now beta stage)
+ imdpot is now optional and no longer mandatory
+ [APOT] New parameter "plotmin", the plotting potential and imd potential will
begin at this point
Changes in potfit20081104
Bugfix:
+ Error in bracketing (pathological cases)
+ Issues with new MKL/icc releases.
+ Bug in potential rescaling
+ vasp2force Bug: Incorrect scale.
Enhancement:
+ ACML support in Makefile
+ Better output in cases of short distance errors
+ Separate optimisation potential from calculation potential
+ EAM potentials: Implementation of gauge constraints with NORESC compilation
option redone.
+ Improved output during optimisation.
+ vasp2force support for multiple MD steps greatly improved.
+ Reorder potentials with pottrans.
New Features:
+ Analytic pair potentials (alpha).
+ Awk scripts for potential generation, combination, ...